From e9b38574e12332847150af9485c7fb426002e929 Mon Sep 17 00:00:00 2001
From: Gareth Tribello <gareth.tribello@gmail.com>
Date: Tue, 2 Jul 2019 19:41:39 +0100
Subject: [PATCH 001/167] Added printing of indices to log for actions that
read atoms from pdb file
---
src/colvar/DRMSD.cpp | 7 ++++++-
src/colvar/MultiRMSD.cpp | 6 ++++++
src/colvar/PCARMSD.cpp | 6 ++++++
src/colvar/PathMSDBase.cpp | 11 ++++++++++-
src/colvar/RMSD.cpp | 6 ++++++
src/generic/FitToTemplate.cpp | 7 +++++++
src/mapping/Mapping.cpp | 11 ++++++++++-
src/mapping/PCAVars.cpp | 9 +++++++++
8 files changed, 60 insertions(+), 3 deletions(-)
diff --git a/src/colvar/DRMSD.cpp b/src/colvar/DRMSD.cpp
index ceba9cc96..d89a18869 100644
--- a/src/colvar/DRMSD.cpp
+++ b/src/colvar/DRMSD.cpp
@@ -162,7 +162,12 @@ DRMSD::DRMSD(const ActionOptions&ao):
log.printf(" reference from file %s\n",reference.c_str());
log.printf(" which contains %d atoms\n",getNumberOfAtoms());
-
+ log.printf(" with indices : ");
+ for(unsigned i=0; i<atoms.size(); ++i) {
+ if(i%25==0) log<<"\n";
+ log.printf("%d ",atoms[i].serial());
+ }
+ log.printf("\n");
}
// calculator
diff --git a/src/colvar/MultiRMSD.cpp b/src/colvar/MultiRMSD.cpp
index 8984c8501..490d31c84 100644
--- a/src/colvar/MultiRMSD.cpp
+++ b/src/colvar/MultiRMSD.cpp
@@ -210,6 +210,12 @@ MultiRMSD::MultiRMSD(const ActionOptions&ao):
log.printf(" reference from file %s\n",reference.c_str());
log.printf(" which contains %d atoms\n",getNumberOfAtoms());
+ log.printf(" with indices : ");
+ for(unsigned i=0; i<atoms.size(); ++i) {
+ if(i%25==0) log<<"\n";
+ log.printf("%d ",atoms[i].serial());
+ }
+ log.printf("\n");
log.printf(" method for alignment : %s \n",type.c_str() );
if(squared)log.printf(" chosen to use SQUARED option for MSD instead of RMSD\n");
}
diff --git a/src/colvar/PCARMSD.cpp b/src/colvar/PCARMSD.cpp
index 13b5e7671..63e40eb19 100644
--- a/src/colvar/PCARMSD.cpp
+++ b/src/colvar/PCARMSD.cpp
@@ -117,6 +117,12 @@ PCARMSD::PCARMSD(const ActionOptions&ao):
log.printf(" average from file %s\n",f_average.c_str());
log.printf(" which contains %d atoms\n",getNumberOfAtoms());
+ log.printf(" with indices : ");
+ for(unsigned i=0; i<pdb.getAtomNumbers().size(); ++i) {
+ if(i%25==0) log<<"\n";
+ log.printf("%d ",pdb.getAtomNumbers()[i].serial());
+ }
+ log.printf("\n");
log.printf(" method for alignment : %s \n",type.c_str() );
if(nopbc) log.printf(" without periodic boundary conditions\n");
else log.printf(" using periodic boundary conditions\n");
diff --git a/src/colvar/PathMSDBase.cpp b/src/colvar/PathMSDBase.cpp
index ccd9fb4c8..2aab621ac 100644
--- a/src/colvar/PathMSDBase.cpp
+++ b/src/colvar/PathMSDBase.cpp
@@ -85,7 +85,16 @@ PathMSDBase::PathMSDBase(const ActionOptions&ao):
if(mypdb.getAtomNumbers().size()==0) error("number of atoms in a frame should be more than zero");
unsigned nat=mypdb.getAtomNumbers().size();
if(nat!=mypdb.getAtomNumbers().size()) error("frames should have the same number of atoms");
- if(aaa.empty()) aaa=mypdb.getAtomNumbers();
+ if(aaa.empty()) {
+ aaa=mypdb.getAtomNumbers();
+ log.printf(" found %d atoms in input \n",aaa.size());
+ log.printf(" with indices : ");
+ for(unsigned i=0; i<aaa.size(); ++i) {
+ if(i%25==0) log<<"\n";
+ log.printf("%d ",aaa[i].serial());
+ }
+ log.printf("\n");
+ }
if(aaa!=mypdb.getAtomNumbers()) error("frames should contain same atoms in same order");
log<<"Found PDB: "<<nframes<<" containing "<<mypdb.getAtomNumbers().size()<<" atoms\n";
pdbv.push_back(mypdb);
diff --git a/src/colvar/RMSD.cpp b/src/colvar/RMSD.cpp
index 04e828620..8ec3f2035 100644
--- a/src/colvar/RMSD.cpp
+++ b/src/colvar/RMSD.cpp
@@ -201,6 +201,12 @@ RMSD::RMSD(const ActionOptions&ao):
log.printf(" reference from file %s\n",reference.c_str());
log.printf(" which contains %d atoms\n",getNumberOfAtoms());
+ log.printf(" with indices : ");
+ for(unsigned i=0; i<atoms.size(); ++i) {
+ if(i%25==0) log<<"\n";
+ log.printf("%d ",atoms[i].serial());
+ }
+ log.printf("\n");
log.printf(" method for alignment : %s \n",type.c_str() );
if(squared)log.printf(" chosen to use SQUARED option for MSD instead of RMSD\n");
if(nopbc) log.printf(" without periodic boundary conditions\n");
diff --git a/src/generic/FitToTemplate.cpp b/src/generic/FitToTemplate.cpp
index 183d70c52..fbb275c94 100644
--- a/src/generic/FitToTemplate.cpp
+++ b/src/generic/FitToTemplate.cpp
@@ -222,6 +222,13 @@ FitToTemplate::FitToTemplate(const ActionOptions&ao):
error("missing input file " + reference );
requestAtoms(pdb.getAtomNumbers());
+ log.printf(" found %d atoms in input \n",pdb.getAtomNumbers().size());
+ log.printf(" with indices : ");
+ for(unsigned i=0; i<pdb.getAtomNumbers().size(); ++i) {
+ if(i%25==0) log<<"\n";
+ log.printf("%d ",pdb.getAtomNumbers()[i].serial());
+ }
+ log.printf("\n");
std::vector<Vector> positions=pdb.getPositions();
weights=pdb.getOccupancy();
diff --git a/src/mapping/Mapping.cpp b/src/mapping/Mapping.cpp
index 09cba9f2d..da3beb758 100644
--- a/src/mapping/Mapping.cpp
+++ b/src/mapping/Mapping.cpp
@@ -108,7 +108,16 @@ Mapping::Mapping(const ActionOptions&ao):
std::vector<Value*> req_args; interpretArgumentList( args, req_args );
if( req_args.size()>0 && atoms.size()>0 ) error("cannot mix atoms and arguments");
if( req_args.size()>0 ) requestArguments( req_args );
- if( atoms.size()>0 ) requestAtoms( atoms );
+ if( atoms.size()>0 ) {
+ log.printf(" found %d atoms in input \n",atoms.size());
+ log.printf(" with indices : ");
+ for(unsigned i=0; i<atoms.size(); ++i) {
+ if(i%25==0) log<<"\n";
+ log.printf("%d ",atoms[i].serial());
+ }
+ log.printf("\n");
+ requestAtoms( atoms );
+ }
// Duplicate all frames (duplicates are used by sketch-map)
// mymap->duplicateFrameList();
// fframes.resize( 2*nfram, 0.0 ); dfframes.resize( 2*nfram, 0.0 );
diff --git a/src/mapping/PCAVars.cpp b/src/mapping/PCAVars.cpp
index e6d3c69af..18c6828a1 100644
--- a/src/mapping/PCAVars.cpp
+++ b/src/mapping/PCAVars.cpp
@@ -268,6 +268,15 @@ PCAVars::PCAVars(const ActionOptions& ao):
// Get the arguments and atoms that are required
std::vector<AtomNumber> atoms; myref->getAtomRequests( atoms, false );
std::vector<std::string> args; myref->getArgumentRequests( args, false );
+ if( atoms.size()>0 ) {
+ log.printf(" found %d atoms in input \n",atoms.size());
+ log.printf(" with indices : ");
+ for(unsigned i=0; i<atoms.size(); ++i) {
+ if(i%25==0) log<<"\n";
+ log.printf("%d ",atoms[i].serial());
+ }
+ log.printf("\n");
+ }
requestAtoms( atoms ); std::vector<Value*> req_args;
interpretArgumentList( args, req_args ); requestArguments( req_args );
--
GitLab
From 4d7fddfcf729e1b927a64967b3fd614c2316032d Mon Sep 17 00:00:00 2001
From: Gareth Tribello <gareth.tribello@gmail.com>
Date: Sat, 6 Jul 2019 13:54:07 +0100
Subject: [PATCH 002/167] Added tutorial on block averaging for Lugano tutorial
---
user-doc/tutorials/aa-lugano-4.txt | 582 ++++++++++++++++++
.../lugano-4/.solutions/plumed_ex1.dat | 16 +
.../lugano-4/.solutions/plumed_ex2.dat | 21 +
.../lugano-4/.solutions/plumed_ex3.dat | 23 +
.../lugano-4/.solutions/plumed_ex4.dat | 20 +
.../lugano-4/.solutions/plumed_ex5.dat | 20 +
user-doc/tutorials/lugano-4/in | 11 +
user-doc/tutorials/lugano-4/input.xyz | 9 +
user-doc/tutorials/lugano-4/plumed.dat | 0
9 files changed, 702 insertions(+)
create mode 100644 user-doc/tutorials/aa-lugano-4.txt
create mode 100755 user-doc/tutorials/lugano-4/.solutions/plumed_ex1.dat
create mode 100755 user-doc/tutorials/lugano-4/.solutions/plumed_ex2.dat
create mode 100755 user-doc/tutorials/lugano-4/.solutions/plumed_ex3.dat
create mode 100755 user-doc/tutorials/lugano-4/.solutions/plumed_ex4.dat
create mode 100644 user-doc/tutorials/lugano-4/.solutions/plumed_ex5.dat
create mode 100644 user-doc/tutorials/lugano-4/in
create mode 100644 user-doc/tutorials/lugano-4/input.xyz
create mode 100755 user-doc/tutorials/lugano-4/plumed.dat
diff --git a/user-doc/tutorials/aa-lugano-4.txt b/user-doc/tutorials/aa-lugano-4.txt
new file mode 100644
index 000000000..685412164
--- /dev/null
+++ b/user-doc/tutorials/aa-lugano-4.txt
@@ -0,0 +1,582 @@
+/**
+\page lugano-4 Lugano tutorial: Calculating error bars
+
+\section lugano-4-aim Aims
+
+This tutorial will teach you how to use block averaging techniques to compute the error bars on the estimates for the ensemble average and the free
+energy that you obtain from a biased simulation. Please note that the ensemble averages that you obtain from simulations are always estimates and that
+you should thus <b>always</b> endeavor to provide an esimtate of the erorr bar.
+
+\section lugano-4-lo Objectives
+
+Once this tutorial is completed students will
+
+- Be able to explain why it is important to compute error bars when calculating averages and free energy surfaces from enhanced sampling calculations.
+- Be able to use PLUMED to calculate ensemble averages and histograms using the keywords \ref AVERAGE and \ref HISTOGRAM.
+- Be able to use PLUMED to perform block analysis of trajectory data using the keywords \ref AVERAGE and \ref HISTOGRAM.
+- Be able to explain how block analysis can be used to detect problems with error bar underestimation in correlated data.
+
+\section lugano-4-resources Resources
+
+The \tarball{lugano-4} for this project contains the following files:
+
+- in : The input file for simplemd that contains the parameters for the MD simulation.
+- input.xyz : An initial configuration for the cluster that we are studying in this tutorial.
+- plumed.dat : An empty input file for PLUMED
+
+This tutorial has been tested on v2.5 but it should also work with other versions of PLUMED.
+
+Also notice that the `.solutions` direction of the tarball contains correct input files for the exercises.
+Please only look at these files once you have tried to solve the problems yourself. Similarly the tutorial
+below contains questions for you to answer that are shown in bold. You can reveal the answers to these questions
+by clicking on links within the tutorial but you should obviously try to answer things yourself before reading these
+answers.
+
+\section lugano-4-intro Introduction
+
+In this tutorial we are going to study a very simple physical system; namely, seven Lennard Jones atoms in a two dimensional space. This simple system has been
+extensively studied as has often been used to benchmark new simulation techniques. In addition, the potential energy landscape has been fully characterized and it is
+known that only the four structurally-distinct minima shown below exist:
+
+\anchor lugano-4-lj7-minima
+\image html lyon-lj7-minima.png "The four energetic minima in the energy landscape for two-dimensional Lennard Jones 7."
+
+In the exercises that follow we are going to learn how to use PLUMED to determine the relative free energies of these four structures by running molecular dynamics simulations
+as well as how to find suitable error bars on the energy of these minima. First of all, however, we are going to learn how to estimate the average energy of this system and how
+to compute the error on our estimate for the average. We will thus start with a very brief recap of the theory behind taking an ensemble average.
+
+\section lugano-4-background Background
+
+When performing unbiased and biased simulations the aim is <b> always </b> to estimate the ensemble average for some quantity \f$\langle A \rangle\f$. We know from
+statistical mechanics that, if we are in the canonical (NVT) ensemble, the value of this ensemble average is given by:
+\f[
+\langle A \rangle = \frac{ \int \textrm{d}x \textrm{d}p A(x) e^{-\frac{H(x,p)}{k_B T}} }{ \int \textrm{d}x\textrm{d}p e^{-\frac{H(x,p)}{k_B T}} }
+\f]
+where \f$H(x,p)\f$ is the Hamiltonian for our system, \f$T\f$ is the temperature and $\fk_B\f$ is Boltzmann's constant. We also know, however, that for all but the
+simplest possible systems, it is impossible to solve the integrals in this expression analytically. Furthermore, because this expression involves integrals over all
+the \f$3N\f$ position and \f$3N\f$ momentum coordinates, using a numerical integration method that employs a set of regularly spaced grid points in the \f$6N\f$
+dimensional phase space would be prohibitively expensive. We are thus forced to instead generate a time series of random variables and to approximate the ensemble average
+using:
+\f[
+\langle A \rangle \approx \frac{1}{T} \sum_{t=1}^T A_t \qquad \qquad \textrm{Equation 1}
+\f]
+where each \f$A_t\f$ in the expression above is a sample from the distribution:
+\f[
+P(A_t = a ) = \frac{ \int \textrm{d}x \textrm{d}p \delta(A(x)-a) e^{-\frac{H(x,p)}{k_B T}} }{ \int \textrm{d}x\textrm{d}p e^{-\frac{H(x,p)}{k_B T}} }
+\f]
+This distribution (thanfully) is exactly the distribution we are sampling from if we compute the values the observable \f$A\f$ takes during the course of in an equilibrated molecular
+dynamics trajectory. We can thus calculate an approximate value for \f$\langle A\rangle\f$ by computing the value of \f$A\f$ for each of the frames in our trajectory and
+by computing the average value that \f$A\f$ takes over the trajectory using equation 1. It is critical to remember, however, that the value we obtain for \f$\langle A\rangle\f$
+when we compute it this way is itself a random variable. When reporting ensemble averages calculated in this way we should thus endeavor to quantify the error in our estimate
+of this quantity by computing multiple estimates for \f$\langle A\rangle\f$ and by using these multiple estimates to compute a variance for the underlying random variable. This
+tutorial will explain how this such error bars are compupted in practise. At some stage you may find it useful to watch the following videos in order to understand the theory
+that is behind these calculations a little better.
+
+@htmlonly
+<table>
+<tr>
+<td><iframe width="560" height="315" src="https://www.youtube.com/embed/LOFnWyocr40" frameborder="0" allow="accelerometer; autoplay; encrypted-media; gyroscope; picture-in-picture" allowfullscreen></iframe></td>
+<td> <iframe width="560" height="315" src="https://www.youtube.com/embed/0KqCK0yG9T0" frameborder="0" allow="accelerometer; autoplay; encrypted-media; gyroscope; picture-in-picture" allowfullscreen></iframe> </td>
+</tr>
+</table>
+@endhtmlonly
+
+\section lugano-4-s Getting started
+
+\subsection lugano-4-simplemd Using PLUMED as an MD code
+
+Before getting into the business of computing an ensemble average we first need to setup the system we are going to study. In this tutorial we are going to use PLUMED's inbuilt
+MD code <b>simplemd</b>. You can run this code by issuing the command:
+
+\verbatim
+plumed simplemd < in
+\endverbatim
+
+where in here is the input file from the tar ball for this tutorial, which is shown below:
+
+\verbatim
+nputfile input.xyz
+outputfile output.xyz
+temperature 0.5
+tstep 0.005
+friction 0.1
+forcecutoff 2.5
+listcutoff 3.0
+ndim 2
+nstep 200000
+nconfig 1000 trajectory.xyz
+nstat 1000 energies.dat
+\endverbatim
+
+This input instructs PLUMED to perform 200000 steps of MD at a temperature of \f$k_B T = 0.5 \epsilon\f$ starting from the configuration in input.xyz. The timestep in this simulation
+is 0.005 \f$\sqrt{\epsilon}{m\sigma^2}\f$ and the temperature is kept fixed using a Langevin thermostat with a relaxation time of \f$0.1 \sqrt{\epsilon}{m\sigma^2}\f$. Trajectory frames
+are output every 1000 MD steps to a file called trajectory.xyz. Notice also that in order to run the calculation above you need to provide an empty file called plumed.dat. This file
+is the input file to the PLUMED plugin, which, because this file is empty, is doing nothing when we run the calculation above.
+
+<b> Run a calculation using simplemd and the input above and visualize the trajectory that is output. Describe what happens during this calculation and explain why this is happening. </b>
+
+\hidden{What happens}
+You can visualize what occurs during the trajectory by using a visualization package such as VMD (https://www.ks.uiuc.edu/Research/vmd/). If you are using VMD you can see the MD trajectory
+by using the command:
+
+\verbatim
+vmd trajectory.xyz
+\endverbatim
+
+You should observe that all the atoms fly apart early on in the simulation and that the cluster evaporates. The cluster evaporates because at a temperature of \f$k_B T = 0.5 \epsilon\f$ the gas
+state has a lower free energy than than the cluster state.
+\endhidden
+
+<b> Change the parameters in the input file for simplemd so as to prevent the cluster from evaporating. </b>
+
+\hidden{No evaporation}
+To prevent the cluster from evaporating you need to lower the temperature in the file in. The cluster will not evaporate if the temperature is set equal to \f$k_B T = 0.2 \epsilon\f$.
+\endhidden
+
+<b>
+Now try to think how we can use a bias potential to stop the cluster from evaporating. Why might using a bias potential be preferable to the method that you have just employed?
+N.B. The next exercise is in the hidden section below so you need to expand it. Please try to come up with your own answer to the question of what bias potential we should be using
+before expanding this section by thinking abouot the material that was covered in \ref a-lugano-2.
+</b>
+
+\hidden{The bias potential}
+If we lower the temperature of the simulation very little will happen. Yes the cluster will no longer evaporate but at the same time we will not see any transitions between the various basins in this
+energy landscape. We thus can use a bias potential to prevent the cluster from exploring gaseous configurations that do not interest us instead of lowering the temperature. In other
+words, we are going to add restraints that will prevent the cluster from evaporating. The particular restraint we are going to use will prevent all the atoms from moving more than \f$2\sigma\f$ from the
+center of mass of the cluster. As the masses of all the atoms in the cluster are the same we can compute the position of the center of mass using:
+\f[
+\mathbf{x}_\textrm{com} = \frac{1}{N} \sum_{i=1}^N \mathbf{x}_i
+\f]
+where \f$\mathbf{x}_i\f$ is the position of the \f$i\f$th atom. The distance between the \f$i\f$th atom and the position of this center of mass, \f$d_i\f$, can be computed using Pythagoras' theorem. These distances
+are then restrained by using the following potential:
+\f[
+V(d_i) = \begin{cases}
+ 100*(d_i-2.0)^2 & \textrm{if} \quad d_i > 2 \\
+ 0 & \textrm{otherwise}
+\end{cases}
+\f]
+as you can see this potential has no effect on the dynamics when these distances are less than 2 \f$\epsilon\f$. If any atom is more than 2 \f$\epsilon\f$ from the center of mass, however, this potential will drive it back
+towards the center of mass. The following cell contains a skeleton input file for PLUMED that gets it to calculate and apply this bias potential.
+
+\plumedfile
+# this optional command tells VIM that this is a PLUMED file and to color the text accordingly
+# vim: ft=plumed
+
+# This tells PLUMED we are using Lennard Jones units
+UNITS NATURAL
+
+# Calculate the position of the center of mass. We can then refer to this position later in the input using the label com.
+com: COM __FILL__
+
+# Add the restraint on the distance between com and the first atom
+d1: DISTANCE __FILL__
+UPPER_WALLS ARG=d1 __FILL__
+
+# Add the restraint on the distance between com and the second atom
+d2: DISTANCE __FILL__
+UPPER_WALLS __FILL__
+
+# Add the restraint on the distance between com and the third atom
+d3: DISTANCE __FILL__
+UPPER_WALLS __FILL__
+
+# Add the restraint on the distance between com and the fourth atom
+d4: DISTANCE __FILL__
+UPPER_WALLS __FILL__
+
+# Add the restraint on the distance between com and the fifth atom
+d5: DISTANCE __FILL__
+UPPER_WALLS __FILL__
+
+# Add the restraint on the distance between com and the sixth atom
+d6: DISTANCE __FILL__
+UPPER_WALLS __FILL__
+
+# Add the restraint on the distance between com and the seventh atom
+d7: DISTANCE __FILL__
+UPPER_WALLS __FILL__
+\endplumedfile
+
+<b> Copy and paste the content above into the file plumed.dat and then fill in the blanks by looking up the documentation for these actions online and by reading the description of the calculation that you are to run above.
+Once you have got a working plumed.dat file run a calculation using simplemd again at a temperature of \f$k_B T = 0.5 \epsilon\f$ and check to see if the bias potential is indeed preventing the cluster from evaporating. </b> \endhidden
+
+\section lugano-4-blocks Block averaging
+
+The previous sections showed you how to set up the simulations of the Lennard Jones cluster and reviewed some of the material on adding static bias potentials that was covered in the earlier hands-on sessions in the meeting.
+Now that we have completed all this we can move to the material on calculating appropriate error bars that we will cover in this tutorial. In this section you are going to work through the process of block averaging the
+trajectory yourself for a simple case in order to better understand the theory. In the final section we will then apply this technique to a more complex case. Without further ado then lets run a trajectory and collect some
+data to analyze.
+
+<b> Run a simulation of the Lennard Jones cluster at \f$k_B T = 0.2 \epsilon\f$ using for 12000 steps using the input file below (but with the blanks filled in obviously). This calculation outputs the potential energy of the system for every
+10th step in the trajectory to a file called energy. </b>
+
+\plumedfile
+# this optional command tells VIM that this is a PLUMED file and to color the text accordingly
+# vim: ft=plumed
+
+# This tells PLUMED we are using Lennard Jones units
+UNITS NATURAL
+
+# Calculate the position of the center of mass. We can then refer to this position later in the input using the label com.
+com: COM __FILL__
+
+# Add the restraint on the distance between com and the first atom
+d1: DISTANCE __FILL__
+UPPER_WALLS ARG=d1 __FILL__
+
+# Add the restraint on the distance between com and the second atom
+d2: DISTANCE __FILL__
+UPPER_WALLS __FILL__
+
+# Add the restraint on the distance between com and the third atom
+d3: DISTANCE __FILL__
+UPPER_WALLS __FILL__
+
+# Add the restraint on the distance between com and the fourth atom
+d4: DISTANCE __FILL__
+UPPER_WALLS __FILL__
+
+# Add the restraint on the distance between com and the fifth atom
+d5: DISTANCE __FILL__
+UPPER_WALLS __FILL__
+
+# Add the restraint on the distance between com and the sixth atom
+d6: DISTANCE __FILL__
+UPPER_WALLS __FILL__
+
+# Add the restraint on the distance between com and the seventh atom
+d7: DISTANCE __FILL__
+UPPER_WALLS __FILL__
+
+# Get the potential energy
+e: ENERGY
+#Â Print the potential energy to a file
+PRINT ARG=__FILL__ FILE=energy STRIDE=10
+\endplumedfile
+
+The exercise below will take you through the process of calculating block averages and hence error bars on the data you generated.
+
+@htmlonly
+<iframe frameborder="0" width="100%" height="600px" src="https://repl.it/student_embed/classroom/138484/b1c05b5ed64d50f1098190481877a402"></iframe>
+@endhtmlonly
+
+Notice that we can calculate the block averages that were required for the block averaging technique that was explained in the programming exercise using PLUMED directly. The input below (once you fill in the gaps) calculates
+and prints block averages over windows of 100 trajectory frames. See if you can fill in the blanks and compare the result you obtain with the result that you obtain by running a python script to convince yourself that PLUMED
+calculates these block averages correctly.
+
+\plumedfile
+# this optional command tells VIM that this is a PLUMED file and to color the text accordingly
+# vim: ft=plumed
+
+# This tells PLUMED we are using Lennard Jones units
+UNITS NATURAL
+
+# Calculate the position of the center of mass. We can then refer to this position later in the input using the label com.
+com: COM __FILL__
+
+# Add the restraint on the distance between com and the first atom
+d1: DISTANCE __FILL__
+UPPER_WALLS ARG=d1 __FILL__
+
+# Add the restraint on the distance between com and the second atom
+d2: DISTANCE __FILL__
+UPPER_WALLS __FILL__
+
+# Add the restraint on the distance between com and the third atom
+d3: DISTANCE __FILL__
+UPPER_WALLS __FILL__
+
+# Add the restraint on the distance between com and the fourth atom
+d4: DISTANCE __FILL__
+UPPER_WALLS __FILL__
+
+# Add the restraint on the distance between com and the fifth atom
+d5: DISTANCE __FILL__
+UPPER_WALLS __FILL__
+
+# Add the restraint on the distance between com and the sixth atom
+d6: DISTANCE __FILL__
+UPPER_WALLS __FILL__
+
+# Add the restraint on the distance between com and the seventh atom
+d7: DISTANCE __FILL__
+UPPER_WALLS __FILL__
+
+# Get the potential energy
+e: ENERGY
+# Calculate block averages of the potential energy
+av_e: AVERAGE ARG=__FILL__ CLEAR=__FILL__ STRIDE=__FILL__
+#Â Print the block averages of the potential energy to a file
+PRINT ARG=__FILL__ STRIDE=__FILL__ FILE=energy
+\endplumedfile
+
+At some point (probably not during the tutorial as you will not have time) you can use the following video and quiz to understand the theory behind this process of block averaging.
+
+\section lugano-4-together Calculating the free energy surface
+
+In this final exercise we are going to run a metadynamics simulation in order to see the Lennard Jones cluster explore all of the basins in the energy landscape that were shown in figure \ref lugano-4-lj7-minima.
+We will extract a free energy surface from this simulation trajectory and will use the block averaging technique that we learnt about in the previous section to quote error bars on this free energy surface. There are
+three important differences between the way we apply the block averaging techinique in this section and the way that we applied the block averaging technique in the previous section; namely:
+
+- The block averaging technique is applied on on the histogram that is estimated from the simulation. As the free energy surface is a function of the histogram we have do some propegation of errors to get the final error bar.
+- The free energy surface we are extracting <b> is not </b> a single number as it was in the previous section. It is a function evaluated on the grid. We thus have to apply the block averaging technique for the value of the free energy at each grid point separately.
+- The simulation in this case is biased so we have to reweight in order to get the unbiased free energy surface.
+
+We will not dwell too much on these issues in what follows. For the interested reader they are discussed at length in https://arxiv.org/abs/1812.08213. Furthermore, the \ref trieste-2 tutorial deals with each of these issues in turn.
+If you have sufficient time at the end you may therefore like to work through the exercises in that tutorial in order to better understand how the block averaging technique that was discussed in the previous section has been extended
+so as to resolve these issues.
+
+\subsection luganoo-4-metad Running the metadynamics simulation
+
+We can drive transitions between the four possible minima in the Lennard-Jones-seven potential energy landscape by biasing the second and third central moments of the distribution of coordination numbers.
+The \f$n\f$th central moment of a set of numbers, \f$\{X_i\}\f$ can be calculated using:
+\f[
+\mu^n = \frac{1}{N} \sum_{i=1}^N ( X_i - \langle X \rangle )^n \qquad \textrm{where} \qquad \langle X \rangle = \frac{1}{N} \sum_{i=1}^N X_i
+\f]
+Furthermore, we can compute the coordination number of our Lennard Jones atoms using:
+\f[
+c_i = \sum_{i \ne j } \frac{1 - \left(\frac{r_{ij}}{1.5}\right)^8}{1 - \left(\frac{r_{ij}}{1.5}\right)^{16} }
+\f]
+where \f$r_{ij}\f$__FILL__ is the distance between atom \f$i\f$ and atom \f$j\f$. The following cell contains a skeleton input file for PLUMED that gets it to perform metadynamics usnig the second and third central
+moments of the distribution of coordination numbers as a CV.
+
+\plumedfile
+# this optional command tells VIM that this is a PLUMED file and to color the text accordingly
+# vim: ft=plumed
+
+# This tells PLUMED we are using Lennard Jones units
+UNITS NATURAL
+
+# Calculate the position of the center of mass. We can then refer to this position later in the input using the label com.
+com: COM __FILL__
+
+# Add the restraint on the distance between com and the first atom
+d1: DISTANCE __FILL__
+UPPER_WALLS ARG=d1 __FILL__
+
+# Add the restraint on the distance between com and the second atom
+d2: DISTANCE __FILL__
+UPPER_WALLS __FILL__
+
+# Add the restraint on the distance between com and the third atom
+d3: DISTANCE __FILL__
+UPPER_WALLS __FILL__
+
+# Add the restraint on the distance between com and the fourth atom
+d4: DISTANCE __FILL__
+UPPER_WALLS __FILL__
+
+# Add the restraint on the distance between com and the fifth atom
+d5: DISTANCE __FILL__
+UPPER_WALLS __FILL__
+
+# Add the restraint on the distance between com and the sixth atom
+d6: DISTANCE __FILL__
+UPPER_WALLS __FILL__
+
+# Add the restraint on the distance between com and the seventh atom
+d7: DISTANCE __FILL__
+UPPER_WALLS __FILL__
+
+#Â Calculate the collective variables
+c1: COORDINATIONNUMBER SPECIES=__FILL__ MOMENTS=__FILL__ SWITCH={RATIONAL __FILL__ }
+
+# Do metadynamics
+METAD ARG=__FILL__ HEIGHT=__FILL__ PACE=__FILL__ SIGMA=__FILL__ GRID_MIN=-1.5,-1.5 GRID_MAX=2.5,2.5 GRID_BIN=500,500 BIASFACTOR=5
+\endplumedfile
+
+<b> This input should be modified to instruct PLUMED to add Gaussian kernels with a bandwidth of 0.1 in both the second and third moment of the distribution of coordination numbers and a height of 0.05 \f$\epsilon\f$ every 500 MD
+steps. The metadynamics calculation should then be run using simplemd at a temperature of \f$k_B T = 0.1 \epsilon\f$. </b>
+
+You can then run a simplemd calculation using the following input:
+
+\verbatim
+inputfile input.xyz
+outputfile output.xyz
+temperature 0.1
+tstep 0.005
+friction 1
+forcecutoff 2.5
+listcutoff 3.0
+ndim 2
+nstep 1000000
+nconfig 100 trajectory.xyz
+nstat 1000 energies.dat
+\endverbatim
+
+and the command
+
+\verbatim
+plumed simplemd < in
+\endverbatim
+
+\subsection lugano-4-post Extracting block averages for the histogram
+
+Having now run the metadynamis we will need to postprocess our trajectory with <b> driver </b> in order to extract the free energy by reweighting. Furthermore, notice that, in order to do our block averaging, we are going
+to want to extract multiple estimates for the histogram so that we can do our block averaging. We are thus going to use the following input file to extract our estimates of the histogram:
+
+\plumedfile
+# this optional command tells VIM that this is a PLUMED file and to color the text accordingly
+# vim: ft=plumed
+
+UNITS NATURAL
+
+# We can delete the parts of the input that specified the walls and disregrad these in our analysis
+#Â It is OK to do this as we are only interested in the value of the free energy in parts of phase space
+# where the bias due to these walls is not acting.
+
+c1: COORDINATIONNUMBER SPECIES=__FILL__ MOMENTS=__FILL__ SWITCH={RATIONAL __FILL__}
+
+# The metadynamics bias is restarted here so we consider the final bias as a static bias in our calculations
+METAD ARG=__FILL__ HEIGHT=0.05 PACE=50000000 SIGMA=0.1,0.1 GRID_MIN=-1.5,-1.5 GRID_MAX=2.5,2.5 GRID_BIN=500,500 TEMP=0.1 BIASFACTOR=5 RESTART=YES
+
+# This adjusts the weights of the sampled configurations and thereby accounts for the effect of the bias potential
+rw: REWEIGHT_BIAS TEMP=0.1
+
+# Calculate the histogram and output it to a file
+hh: HISTOGRAM ARG=c1.* GRID_MIN=-1.5,-1.5 GRID_MAX=2.5,2.5 GRID_BIN=200,200 BANDWIDTH=0.02,0.02 LOGWEIGHTS=__FILL__ CLEAR=__FILL__
+DUMPGRID GRID=hh FILE=my_histogram.dat STRIDE=2500
+\endplumedfile
+
+Once you have filled in the blanks in this input you can then run the calculation by using the command:
+
+\verbatim
+> plumed driver --ixyz trajectory.xyz --initial-step 1
+\endverbatim
+
+You must make sure that the HILLS file that was output by your metadynamics simulation is available in the directory where you run the above command.
+If that condition is satisifed though you should generate a number of files containing histograms that will be called: analysis.0.my_histogram.dat,
+analysis.1.myhistogram.dat etc. These files contain the histograms constructed from each of the blocks of data in your trajectory. You can merge
+them all to get the final free energy surface, which can be calculated using the well known relation between the histogram, \f$P(s)\f$, and the
+free energy surface, \f$F(s)\f$:
+
+\f[
+F(s) = - k_B T \ln P(s)
+\f]
+
+that is employed in the following python script:
+
+\code{.py}
+import math
+import glob
+import numpy as np
+
+#Â Here are some numbers you will need to change if you run this script on grids generated in different contexts
+temp = 0.1 # Boltzmann's constant multiplied by the temperature at which the simulation was performed
+grid_dimension = 2 #Â Number of collective variables that you provided using the ARG keyword
+filename = "my_histogram.dat" # The name you specified the data to output to in the DUMPGRID command
+
+# Function to read in histogram data and normalization
+def readhistogram( fname ) :
+ # Read in the histogram data
+ data = np.loadtxt( fname )
+ with open( filename, "r" ) as myfile :
+ for line in myfile :
+ if line.startswith("#! SET normalisation") : norm = line.split()[3]
+ return float(norm), data
+
+# Read in the grid file header to work out what fields we have
+with open( filename, "r" ) as myfile :
+ for line in myfile :
+ if line.startswith("#! FIELDS") : fieldnames = line.split()
+
+# Check if derivatives have been output in the grid by investigating the header
+nextg = 1
+if len(fieldnames)>(2+grid_dimension+1) :
+ nextg = 1 + grid_dimension
+ assert len(fieldnames)==(2+grid_dimension + nextg)
+
+# Read in a grid
+norm, griddata = readhistogram( filename )
+norm2 = norm*norm
+# Create two np array that will be used to accumulate the average grid and the average grid squared
+average = np.zeros( len(griddata[:,0]) )
+average_sq = np.zeros( len(griddata[:,0]) )
+average[:] = norm*griddata[:, grid_dimension]
+average_sq[:] = norm*griddata[:, grid_dimension]*griddata[:, grid_dimension]
+
+# Now sum the grids from all all the analysis files you have
+for filen in glob.glob( "analysis.*." + filename ) :
+ tnorm, newgrid = readhistogram( filen )
+ norm = norm + tnorm
+ norm2 = norm2 + tnorm*tnorm
+ average[:] = average[:] + tnorm*newgrid[:, grid_dimension]
+ average_sq[:] = average_sq[:] + tnorm*newgrid[:, grid_dimension]*newgrid[:, grid_dimension]
+
+# Compte the final average grid
+average = average / norm
+# Compute the sample variance for all grid points
+variance = (average_sq / norm) - average*average
+# Now multiply by bessel correction to unbias the sample variance and get the population variance
+variance = ( norm /(norm-(norm2/norm)) ) * variance
+# And lastly divide by number of grids and square root to get an error bar for each grid point
+ngrid = 1 + len( glob.glob( "analysis.*." + filename ) )
+errors = np.sqrt( variance / ngrid )
+mean_error, denom = 0, 0
+for i in range(len(errors)) :
+ if np.abs(average[i])>0 :
+ errors[i] = errors[i] / average[i]
+ mean_error = mean_error + errors[i]
+ denom = denom + 1
+ else : errors[i] = 0
+# Calculate average error over grid and output in header
+mean_error = mean_error / denom
+print("# Average error for free energy on grid equals ", mean_error )
+
+# Output the final free energy
+for i in range(0,len(griddata[:,0])) :
+ for j in range(0,grid_dimension) : print( griddata[i,j], end=" " )
+ print( -temp*np.log(average[i]), temp*errors[i] )
+ # We added spaces every time the y coordinate changes value to make the output readable by gnuplot
+ if i%201==0 and i>0 : print()
+\endcode
+
+Copy this script to a file called merge-histograms.py and then run it on your data by executing the command:
+
+\verbatim
+> python merge-histograms.py > final-histogram.dat
+\endverbatim
+
+This will output the final average histogram together with some error bars. You can plot the free energy surface you obtain
+by using gnuplot and the following command:
+
+\verbatim
+gnuplot> sp 'final-histogram.dat' u 1:2:3 w pm3d
+\endverbatim
+
+Similarly you can get a sense of how the error in the estimate of the free energy depends on the value of the CV by using the command:
+
+\verbatim
+gnuplot> sp 'final-histogram.dat' u 1:2:4 w pm3d
+\endverbatim
+
+More usefullly, however, if you open the final-histogram.dat file you find that the first line reads:
+
+\verbatim
+# Average error for historgram is <average-histogram-error> and thus average energy in free energy is <average-free-energy-error>
+\endverbatim
+
+You can thus read off the average error in the estimate of the free energy from this top line directly.
+
+<b> Repeat the analysis of the trajectory that was discussed in this section with different block sizes. Use the results you obtain to draw a graph showing how the average error on the estimate of the free energy depends on the block size </b>
+
+\hidden{Expected result}
+You should be able to extract a graph that looks something like the one shown below. The error is small when the block size is small because the correlations between the trajectory frames cause this quantity to be underestimated. As the block
+size increases, however, the error increases until it eventually platteaus.
+
+\anchor lugano-4-lj7-errors
+\image html lugano-4-lj7-errors.png "The error in the estimate of the free energy as a function of the size of the blocks."
+
+\endhidden
+
+\section lugano-4-extensions Conclusions and extensions
+
+This exercise has explained the block averaging technique and has shown you how this technique can be useed to extract the errors in estimates of the free energy.
+You can learn more about the background to this technique and the business of reweighting biased trajectories in particular by working through \ref trieste-2 or
+by reading https://arxiv.org/abs/1812.08213.
+
+*/
+
+link: @subpage lugano-4
+
+description: Calculating error bars
diff --git a/user-doc/tutorials/lugano-4/.solutions/plumed_ex1.dat b/user-doc/tutorials/lugano-4/.solutions/plumed_ex1.dat
new file mode 100755
index 000000000..2bf44ea5d
--- /dev/null
+++ b/user-doc/tutorials/lugano-4/.solutions/plumed_ex1.dat
@@ -0,0 +1,16 @@
+UNITS NATURAL
+COM ATOMS=1-7 LABEL=com
+DISTANCE ATOMS=1,com LABEL=d1
+UPPER_WALLS ARG=d1 AT=2.0 KAPPA=100.
+DISTANCE ATOMS=2,com LABEL=d2
+UPPER_WALLS ARG=d2 AT=2.0 KAPPA=100.
+DISTANCE ATOMS=3,com LABEL=d3
+UPPER_WALLS ARG=d3 AT=2.0 KAPPA=100.
+DISTANCE ATOMS=4,com LABEL=d4
+UPPER_WALLS ARG=d4 AT=2.0 KAPPA=100.
+DISTANCE ATOMS=5,com LABEL=d5
+UPPER_WALLS ARG=d5 AT=2.0 KAPPA=100.
+DISTANCE ATOMS=6,com LABEL=d6
+UPPER_WALLS ARG=d6 AT=2.0 KAPPA=100.
+DISTANCE ATOMS=7,com LABEL=d7
+UPPER_WALLS ARG=d7 AT=2.0 KAPPA=100.
diff --git a/user-doc/tutorials/lugano-4/.solutions/plumed_ex2.dat b/user-doc/tutorials/lugano-4/.solutions/plumed_ex2.dat
new file mode 100755
index 000000000..f8b5f5b7a
--- /dev/null
+++ b/user-doc/tutorials/lugano-4/.solutions/plumed_ex2.dat
@@ -0,0 +1,21 @@
+UNITS NATURAL
+COM ATOMS=1-7 LABEL=com
+DISTANCE ATOMS=1,com LABEL=d1
+UPPER_WALLS ARG=d1 AT=2.0 KAPPA=100.
+DISTANCE ATOMS=2,com LABEL=d2
+UPPER_WALLS ARG=d2 AT=2.0 KAPPA=100.
+DISTANCE ATOMS=3,com LABEL=d3
+UPPER_WALLS ARG=d3 AT=2.0 KAPPA=100.
+DISTANCE ATOMS=4,com LABEL=d4
+UPPER_WALLS ARG=d4 AT=2.0 KAPPA=100.
+DISTANCE ATOMS=5,com LABEL=d5
+UPPER_WALLS ARG=d5 AT=2.0 KAPPA=100.
+DISTANCE ATOMS=6,com LABEL=d6
+UPPER_WALLS ARG=d6 AT=2.0 KAPPA=100.
+DISTANCE ATOMS=7,com LABEL=d7
+UPPER_WALLS ARG=d7 AT=2.0 KAPPA=100.
+
+# Get the potential energy
+e: ENERGY
+#Â Print the potential energy to a file
+PRINT ARG=e FILE=energy STRIDE=10
diff --git a/user-doc/tutorials/lugano-4/.solutions/plumed_ex3.dat b/user-doc/tutorials/lugano-4/.solutions/plumed_ex3.dat
new file mode 100755
index 000000000..377e441be
--- /dev/null
+++ b/user-doc/tutorials/lugano-4/.solutions/plumed_ex3.dat
@@ -0,0 +1,23 @@
+UNITS NATURAL
+COM ATOMS=1-7 LABEL=com
+DISTANCE ATOMS=1,com LABEL=d1
+UPPER_WALLS ARG=d1 AT=2.0 KAPPA=100.
+DISTANCE ATOMS=2,com LABEL=d2
+UPPER_WALLS ARG=d2 AT=2.0 KAPPA=100.
+DISTANCE ATOMS=3,com LABEL=d3
+UPPER_WALLS ARG=d3 AT=2.0 KAPPA=100.
+DISTANCE ATOMS=4,com LABEL=d4
+UPPER_WALLS ARG=d4 AT=2.0 KAPPA=100.
+DISTANCE ATOMS=5,com LABEL=d5
+UPPER_WALLS ARG=d5 AT=2.0 KAPPA=100.
+DISTANCE ATOMS=6,com LABEL=d6
+UPPER_WALLS ARG=d6 AT=2.0 KAPPA=100.
+DISTANCE ATOMS=7,com LABEL=d7
+UPPER_WALLS ARG=d7 AT=2.0 KAPPA=100.
+
+# Get the potential energy
+e: ENERGY
+# Calculate block averages of the potential energy
+av_e: AVERAGE ARG=e CLEAR=100 STRIDE=1
+#Â Print the block averages of the potential energy to a file
+PRINT ARG=av_e STRIDE=100 FILE=energy
diff --git a/user-doc/tutorials/lugano-4/.solutions/plumed_ex4.dat b/user-doc/tutorials/lugano-4/.solutions/plumed_ex4.dat
new file mode 100755
index 000000000..fb72533e6
--- /dev/null
+++ b/user-doc/tutorials/lugano-4/.solutions/plumed_ex4.dat
@@ -0,0 +1,20 @@
+UNITS NATURAL
+COM ATOMS=1-7 LABEL=com
+DISTANCE ATOMS=1,com LABEL=d1
+UPPER_WALLS ARG=d1 AT=2.0 KAPPA=100.
+DISTANCE ATOMS=2,com LABEL=d2
+UPPER_WALLS ARG=d2 AT=2.0 KAPPA=100.
+DISTANCE ATOMS=3,com LABEL=d3
+UPPER_WALLS ARG=d3 AT=2.0 KAPPA=100.
+DISTANCE ATOMS=4,com LABEL=d4
+UPPER_WALLS ARG=d4 AT=2.0 KAPPA=100.
+DISTANCE ATOMS=5,com LABEL=d5
+UPPER_WALLS ARG=d5 AT=2.0 KAPPA=100.
+DISTANCE ATOMS=6,com LABEL=d6
+UPPER_WALLS ARG=d6 AT=2.0 KAPPA=100.
+DISTANCE ATOMS=7,com LABEL=d7
+UPPER_WALLS ARG=d7 AT=2.0 KAPPA=100.
+
+c1: COORDINATIONNUMBER SPECIES=1-7 MOMENTS=2-3 SWITCH={RATIONAL R_0=1.5 NN=8 MM=16}
+
+METAD ARG=c1.* HEIGHT=0.05 PACE=500 SIGMA=0.1,0.1 GRID_MIN=-1.5,-1.5 GRID_MAX=2.5,2.5 GRID_BIN=500,500 BIASFACTOR=5
diff --git a/user-doc/tutorials/lugano-4/.solutions/plumed_ex5.dat b/user-doc/tutorials/lugano-4/.solutions/plumed_ex5.dat
new file mode 100644
index 000000000..78c52c433
--- /dev/null
+++ b/user-doc/tutorials/lugano-4/.solutions/plumed_ex5.dat
@@ -0,0 +1,20 @@
+# this optional command tells VIM that this is a PLUMED file and to color the text accordingly
+# vim: ft=plumed
+
+UNITS NATURAL
+
+# We can delete the parts of the input that specified the walls and disregrad these in our analysis
+#Â It is OK to do this as we are only interested in the value of the free energy in parts of phase space
+# where the bias due to these walls is not acting.
+
+c1: COORDINATIONNUMBER SPECIES=1-7 MOMENTS=2-3 SWITCH={RATIONAL R_0=1.5 NN=8 MM=16}
+
+# The metadynamics bias is restarted here so we consider the final bias as a static bias in our calculations
+METAD ARG=c1.* HEIGHT=0.05 PACE=50000000 SIGMA=0.1,0.1 GRID_MIN=-1.5,-1.5 GRID_MAX=2.5,2.5 GRID_BIN=500,500 TEMP=0.1 BIASFACTOR=5 RESTART=YES
+
+# This adjusts the weights of the sampled configurations and thereby accounts for the effect of the bias potential
+rw: REWEIGHT_BIAS TEMP=0.1
+
+# Calculate the histogram and output it to a file
+hh: HISTOGRAM ARG=c1.* GRID_MIN=-1.5,-1.5 GRID_MAX=2.5,2.5 GRID_BIN=200,200 BANDWIDTH=0.02,0.02 LOGWEIGHTS=rw CLEAR=2500
+DUMPGRID GRID=hh FILE=my_histogram.dat STRIDE=2500
diff --git a/user-doc/tutorials/lugano-4/in b/user-doc/tutorials/lugano-4/in
new file mode 100644
index 000000000..7c3405ed9
--- /dev/null
+++ b/user-doc/tutorials/lugano-4/in
@@ -0,0 +1,11 @@
+inputfile input.xyz
+outputfile output.xyz
+temperature 0.5
+tstep 0.005
+friction 1
+forcecutoff 2.5
+listcutoff 3.0
+ndim 2
+nstep 200000
+nconfig 1000 trajectory.xyz
+nstat 1000 energies.dat
diff --git a/user-doc/tutorials/lugano-4/input.xyz b/user-doc/tutorials/lugano-4/input.xyz
new file mode 100644
index 000000000..9e1e59174
--- /dev/null
+++ b/user-doc/tutorials/lugano-4/input.xyz
@@ -0,0 +1,9 @@
+7
+100. 100. 100.
+Ar 7.3933470660 -2.6986483924 0.0000000000
+Ar 7.8226765198 -0.7390907295 0.0000000000
+Ar 7.1014969839 -1.6164766614 0.0000000000
+Ar 8.2357184242 -1.7097824975 0.0000000000
+Ar 6.7372520842 -0.5111536183 0.0000000000
+Ar 6.3777119489 -2.4640437401 0.0000000000
+Ar 5.9900631495 -1.3385375043 0.0000000000
diff --git a/user-doc/tutorials/lugano-4/plumed.dat b/user-doc/tutorials/lugano-4/plumed.dat
new file mode 100755
index 000000000..e69de29bb
--
GitLab
From d2c4bea9ec0cafe47d10f3c39722b4ce48eee930 Mon Sep 17 00:00:00 2001
From: Giovanni Bussi <giovanni.bussi@gmail.com>
Date: Sun, 7 Jul 2019 09:46:39 +0200
Subject: [PATCH 003/167] Removed some spaces at end of line
---
python/plumed.pyx | 14 +++++++-------
1 file changed, 7 insertions(+), 7 deletions(-)
diff --git a/python/plumed.pyx b/python/plumed.pyx
index 8a260ad0b..d59d17037 100644
--- a/python/plumed.pyx
+++ b/python/plumed.pyx
@@ -87,7 +87,7 @@ cdef class Plumed:
def cmd( self, key, val=None ):
cdef bytes py_bytes = key.encode()
cdef char* ckey = py_bytes
- cdef char* cval
+ cdef char* cval
cdef array.array ar
if val is None :
self.c_plumed.cmd( ckey, NULL )
@@ -98,16 +98,16 @@ cdef class Plumed:
elif isinstance(val, float ) :
if key=="getBias" :
raise ValueError("when using cmd with getBias option value must be a size one ndarray")
- self.cmd_float(ckey, val)
- elif HAS_NUMPY and isinstance(val, np.ndarray) :
+ self.cmd_float(ckey, val)
+ elif HAS_NUMPY and isinstance(val, np.ndarray) :
if( val.dtype=="float64" ):
self.cmd_ndarray_real(ckey, val)
- elif( val.dtype=="int64" ) :
+ elif( val.dtype=="int64" ) :
self.cmd_ndarray_int(ckey, val)
else :
raise ValueError("ndarrys should be float64 or int64")
- elif isinstance(val, array.array) :
- if( (val.typecode=="d" or val.typecode=="f") and val.itemsize==8):
+ elif isinstance(val, array.array) :
+ if( (val.typecode=="d" or val.typecode=="f") and val.itemsize==8):
ar = val
self.c_plumed.cmd( ckey, <void*> ar.data.as_voidptr)
elif( (val.typecode=="i" or val.typecode=="I") ) :
@@ -117,7 +117,7 @@ cdef class Plumed:
raise ValueError("ndarrays should be double (size=8) or int")
elif isinstance(val, basestring ) :
py_bytes = val.encode()
- cval = py_bytes
+ cval = py_bytes
self.c_plumed.cmd( ckey, <void*>cval )
else :
raise ValueError("Unknown value type ({})".format(str(type(val))))
--
GitLab
From 1e0b8e4283438cca772904ae9b2f84fe3c98b988 Mon Sep 17 00:00:00 2001
From: Giovanni Bussi <giovanni.bussi@gmail.com>
Date: Sun, 7 Jul 2019 10:29:37 +0200
Subject: [PATCH 004/167] running astyle on some recent @gtribello's changes
---
src/colvar/PathMSDBase.cpp | 16 ++++++++--------
src/mapping/Mapping.cpp | 16 ++++++++--------
src/mapping/PCAVars.cpp | 16 ++++++++--------
3 files changed, 24 insertions(+), 24 deletions(-)
diff --git a/src/colvar/PathMSDBase.cpp b/src/colvar/PathMSDBase.cpp
index 2aab621ac..7daf8a429 100644
--- a/src/colvar/PathMSDBase.cpp
+++ b/src/colvar/PathMSDBase.cpp
@@ -86,14 +86,14 @@ PathMSDBase::PathMSDBase(const ActionOptions&ao):
unsigned nat=mypdb.getAtomNumbers().size();
if(nat!=mypdb.getAtomNumbers().size()) error("frames should have the same number of atoms");
if(aaa.empty()) {
- aaa=mypdb.getAtomNumbers();
- log.printf(" found %d atoms in input \n",aaa.size());
- log.printf(" with indices : ");
- for(unsigned i=0; i<aaa.size(); ++i) {
- if(i%25==0) log<<"\n";
- log.printf("%d ",aaa[i].serial());
- }
- log.printf("\n");
+ aaa=mypdb.getAtomNumbers();
+ log.printf(" found %d atoms in input \n",aaa.size());
+ log.printf(" with indices : ");
+ for(unsigned i=0; i<aaa.size(); ++i) {
+ if(i%25==0) log<<"\n";
+ log.printf("%d ",aaa[i].serial());
+ }
+ log.printf("\n");
}
if(aaa!=mypdb.getAtomNumbers()) error("frames should contain same atoms in same order");
log<<"Found PDB: "<<nframes<<" containing "<<mypdb.getAtomNumbers().size()<<" atoms\n";
diff --git a/src/mapping/Mapping.cpp b/src/mapping/Mapping.cpp
index da3beb758..10c6b3d1d 100644
--- a/src/mapping/Mapping.cpp
+++ b/src/mapping/Mapping.cpp
@@ -109,14 +109,14 @@ Mapping::Mapping(const ActionOptions&ao):
if( req_args.size()>0 && atoms.size()>0 ) error("cannot mix atoms and arguments");
if( req_args.size()>0 ) requestArguments( req_args );
if( atoms.size()>0 ) {
- log.printf(" found %d atoms in input \n",atoms.size());
- log.printf(" with indices : ");
- for(unsigned i=0; i<atoms.size(); ++i) {
- if(i%25==0) log<<"\n";
- log.printf("%d ",atoms[i].serial());
- }
- log.printf("\n");
- requestAtoms( atoms );
+ log.printf(" found %d atoms in input \n",atoms.size());
+ log.printf(" with indices : ");
+ for(unsigned i=0; i<atoms.size(); ++i) {
+ if(i%25==0) log<<"\n";
+ log.printf("%d ",atoms[i].serial());
+ }
+ log.printf("\n");
+ requestAtoms( atoms );
}
// Duplicate all frames (duplicates are used by sketch-map)
// mymap->duplicateFrameList();
diff --git a/src/mapping/PCAVars.cpp b/src/mapping/PCAVars.cpp
index 18c6828a1..224dfb749 100644
--- a/src/mapping/PCAVars.cpp
+++ b/src/mapping/PCAVars.cpp
@@ -268,14 +268,14 @@ PCAVars::PCAVars(const ActionOptions& ao):
// Get the arguments and atoms that are required
std::vector<AtomNumber> atoms; myref->getAtomRequests( atoms, false );
std::vector<std::string> args; myref->getArgumentRequests( args, false );
- if( atoms.size()>0 ) {
- log.printf(" found %d atoms in input \n",atoms.size());
- log.printf(" with indices : ");
- for(unsigned i=0; i<atoms.size(); ++i) {
- if(i%25==0) log<<"\n";
- log.printf("%d ",atoms[i].serial());
- }
- log.printf("\n");
+ if( atoms.size()>0 ) {
+ log.printf(" found %d atoms in input \n",atoms.size());
+ log.printf(" with indices : ");
+ for(unsigned i=0; i<atoms.size(); ++i) {
+ if(i%25==0) log<<"\n";
+ log.printf("%d ",atoms[i].serial());
+ }
+ log.printf("\n");
}
requestAtoms( atoms ); std::vector<Value*> req_args;
interpretArgumentList( args, req_args ); requestArguments( req_args );
--
GitLab
From c521126aa84b742a4bb13ed4c4a4aadda1be6ffe Mon Sep 17 00:00:00 2001
From: Giovanni Bussi <giovanni.bussi@gmail.com>
Date: Sun, 7 Jul 2019 10:47:26 +0200
Subject: [PATCH 005/167] Small fixes in doc
---
CHANGES/v2.4.md | 2 +-
user-doc/tutorials/performance-optimization.txt | 4 ++--
2 files changed, 3 insertions(+), 3 deletions(-)
diff --git a/CHANGES/v2.4.md b/CHANGES/v2.4.md
index ef91fd353..a0b816fa8 100644
--- a/CHANGES/v2.4.md
+++ b/CHANGES/v2.4.md
@@ -233,7 +233,7 @@ For users:
## Version 2.4.6 ()
For users:
- - Fixed a bug in \ref COORDINATIONNUMBER where derivatives were wrong when using R_POWER > 2, thanks to @MoleOrbitalHybridAnalyst for spotting and fixing
+ - Fixed a bug in \ref COORDINATIONNUMBER where derivatives were wrong when using R_POWER > 2, thanks to `@MoleOrbitalHybridAnalyst` for spotting and fixing
- Fixed a bug in library search, possibly affecting linked blas/lapack on OSX (see \issue{476}).
- Fixed a bug in \ref METAD with `TARGET` and `GRID_SPARSE` (see \issue{467}).
diff --git a/user-doc/tutorials/performance-optimization.txt b/user-doc/tutorials/performance-optimization.txt
index c6d42929b..804f9b021 100644
--- a/user-doc/tutorials/performance-optimization.txt
+++ b/user-doc/tutorials/performance-optimization.txt
@@ -175,7 +175,7 @@ PRINT ARG=dp,cn FILE=COLVAR STRIDE=100
\endplumedfile
Now measure the speed of your simulation. You should see some overhead due to PLUMED.
-You can now try to use multiple-time-stepping \cite{Ferrarotti2015}.
+You can now try to use multiple-time-stepping \cite Ferrarotti2015.
To do so add a `STRIDE` option to the \ref RESTRAINT line.
You can also use the \ref EFFECTIVE_ENERGY_DRIFT action to print a kind of "total energy drift" due to the application
of the PLUMED bias. In molecular dynamics simulation you usually monitor the drift in the total energy in order to choose the
@@ -214,7 +214,7 @@ Using a `STRIDE=2` instead the effective energy will be very stable
Let's try to perform a metadynamics simulation biasing the coordination number and
-the distance between the magnesium ion and the phosphate. Parameters are similar to those used in \cite{cunha2017unraveling},
+the distance between the magnesium ion and the phosphate. Parameters are similar to those used in \cite cunha2017unraveling,
although we use here a shorter deposition pace in order to artificially increase the computational cost.
\plumedfile
--
GitLab
From beedce476cfc7692f1d8a16ef9141c5dc4f85cd4 Mon Sep 17 00:00:00 2001
From: Giovanni Bussi <giovanni.bussi@gmail.com>
Date: Sun, 7 Jul 2019 19:06:54 -0600
Subject: [PATCH 006/167] Added cd context manager
I also added a function in order to avoid too many line changes
for intentation
---
python/test/test_run.py | 17 +++++++++++++++--
1 file changed, 15 insertions(+), 2 deletions(-)
diff --git a/python/test/test_run.py b/python/test/test_run.py
index 0408b373a..9f2dbf960 100644
--- a/python/test/test_run.py
+++ b/python/test/test_run.py
@@ -39,6 +39,16 @@
import numpy as np
import plumed
import os
+from contextlib import contextmanager
+
+@contextmanager
+def cd(newdir):
+ prevdir = os.getcwd()
+ os.chdir(newdir)
+ try:
+ yield
+ finally:
+ os.chdir(prevdir)
def read_xyz(filename):
xyz = open(filename)
@@ -68,8 +78,7 @@ def create_plumed_var( p, name, command ):
p.cmd("setMemoryForData " + name, data )
return data
-def test():
- os.chdir('test/')
+def runtest():
os.system('rm -f bck.*')
# Output to four decimal places only
np.set_printoptions(precision=4)
@@ -152,6 +161,10 @@ def test():
of.close()
+def test():
+ with cd('test/'):
+ runtest()
+
if __name__ == "__main__":
test()
--
GitLab
From bf36f3049d8022ce56cdbb70909fb91a33bec84f Mon Sep 17 00:00:00 2001
From: Gareth Tribello <gareth.tribello@gmail.com>
Date: Mon, 8 Jul 2019 09:59:44 +0100
Subject: [PATCH 007/167] Fixed some spelling mistakes
---
user-doc/Installation.md | 2 +-
user-doc/figs/lugano-4-lj7-errors.png | Bin 0 -> 13248 bytes
user-doc/spelling_words.dict | 6 +++++
user-doc/tutorials/aa-lugano-4.txt | 32 +++++++++++++-------------
4 files changed, 23 insertions(+), 17 deletions(-)
create mode 100644 user-doc/figs/lugano-4-lj7-errors.png
diff --git a/user-doc/Installation.md b/user-doc/Installation.md
index d9ed5b969..786af8ca2 100644
--- a/user-doc/Installation.md
+++ b/user-doc/Installation.md
@@ -628,7 +628,7 @@ gromacs once for all and combine it with your working version of PLUMED.
\section Installation-conda Installing PLUMED with conda
-If you use the conda package manager you can install a precompiled PLUMED binary using the following command:
+If you use the conda package manager you can install a pre-compiled PLUMED binary using the following command:
\verbatim
> conda install -c conda-forge plumed
\endverbatim
diff --git a/user-doc/figs/lugano-4-lj7-errors.png b/user-doc/figs/lugano-4-lj7-errors.png
new file mode 100644
index 0000000000000000000000000000000000000000..f005781a687835b10ca0c879cc40f92b856a7394
GIT binary patch
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diff --git a/user-doc/spelling_words.dict b/user-doc/spelling_words.dict
index 496ca1c66..80305be0a 100644
--- a/user-doc/spelling_words.dict
+++ b/user-doc/spelling_words.dict
@@ -926,3 +926,9 @@ Paissoni
samplextc
SASDAB
SASDB
+MacOS
+runFinalJobs
+MoleOrbitalHybridAnalyst
+blas
+endhtmlonly
+htmlonly
diff --git a/user-doc/tutorials/aa-lugano-4.txt b/user-doc/tutorials/aa-lugano-4.txt
index 685412164..5e5ec3b4f 100644
--- a/user-doc/tutorials/aa-lugano-4.txt
+++ b/user-doc/tutorials/aa-lugano-4.txt
@@ -5,7 +5,7 @@
This tutorial will teach you how to use block averaging techniques to compute the error bars on the estimates for the ensemble average and the free
energy that you obtain from a biased simulation. Please note that the ensemble averages that you obtain from simulations are always estimates and that
-you should thus <b>always</b> endeavor to provide an esimtate of the erorr bar.
+you should thus <b>always</b> endeavor to provide an estimate of the error bar.
\section lugano-4-lo Objectives
@@ -52,7 +52,7 @@ statistical mechanics that, if we are in the canonical (NVT) ensemble, the value
\f[
\langle A \rangle = \frac{ \int \textrm{d}x \textrm{d}p A(x) e^{-\frac{H(x,p)}{k_B T}} }{ \int \textrm{d}x\textrm{d}p e^{-\frac{H(x,p)}{k_B T}} }
\f]
-where \f$H(x,p)\f$ is the Hamiltonian for our system, \f$T\f$ is the temperature and $\fk_B\f$ is Boltzmann's constant. We also know, however, that for all but the
+where \f$H(x,p)\f$ is the Hamiltonian for our system, \f$T\f$ is the temperature and \f$k_B\f$ is Boltzmann's constant. We also know, however, that for all but the
simplest possible systems, it is impossible to solve the integrals in this expression analytically. Furthermore, because this expression involves integrals over all
the \f$3N\f$ position and \f$3N\f$ momentum coordinates, using a numerical integration method that employs a set of regularly spaced grid points in the \f$6N\f$
dimensional phase space would be prohibitively expensive. We are thus forced to instead generate a time series of random variables and to approximate the ensemble average
@@ -64,12 +64,12 @@ where each \f$A_t\f$ in the expression above is a sample from the distribution:
\f[
P(A_t = a ) = \frac{ \int \textrm{d}x \textrm{d}p \delta(A(x)-a) e^{-\frac{H(x,p)}{k_B T}} }{ \int \textrm{d}x\textrm{d}p e^{-\frac{H(x,p)}{k_B T}} }
\f]
-This distribution (thanfully) is exactly the distribution we are sampling from if we compute the values the observable \f$A\f$ takes during the course of in an equilibrated molecular
+This distribution (thankfully) is exactly the distribution we are sampling from if we compute the values the observable \f$A\f$ takes during the course of in an equilibrated molecular
dynamics trajectory. We can thus calculate an approximate value for \f$\langle A\rangle\f$ by computing the value of \f$A\f$ for each of the frames in our trajectory and
by computing the average value that \f$A\f$ takes over the trajectory using equation 1. It is critical to remember, however, that the value we obtain for \f$\langle A\rangle\f$
when we compute it this way is itself a random variable. When reporting ensemble averages calculated in this way we should thus endeavor to quantify the error in our estimate
of this quantity by computing multiple estimates for \f$\langle A\rangle\f$ and by using these multiple estimates to compute a variance for the underlying random variable. This
-tutorial will explain how this such error bars are compupted in practise. At some stage you may find it useful to watch the following videos in order to understand the theory
+tutorial will explain how this such error bars are computed in practice. At some stage you may find it useful to watch the following videos in order to understand the theory
that is behind these calculations a little better.
@htmlonly
@@ -85,8 +85,8 @@ that is behind these calculations a little better.
\subsection lugano-4-simplemd Using PLUMED as an MD code
-Before getting into the business of computing an ensemble average we first need to setup the system we are going to study. In this tutorial we are going to use PLUMED's inbuilt
-MD code <b>simplemd</b>. You can run this code by issuing the command:
+Before getting into the business of computing an ensemble average we first need to setup the system we are going to study. In this tutorial we are going to use the
+MD code <b>simplemd</b> that is part of PLUMED. You can run this code by issuing the command:
\verbatim
plumed simplemd < in
@@ -136,7 +136,7 @@ To prevent the cluster from evaporating you need to lower the temperature in the
<b>
Now try to think how we can use a bias potential to stop the cluster from evaporating. Why might using a bias potential be preferable to the method that you have just employed?
N.B. The next exercise is in the hidden section below so you need to expand it. Please try to come up with your own answer to the question of what bias potential we should be using
-before expanding this section by thinking abouot the material that was covered in \ref a-lugano-2.
+before expanding this section by thinking about the material that was covered in \ref a-lugano-2.
</b>
\hidden{The bias potential}
@@ -147,7 +147,7 @@ center of mass of the cluster. As the masses of all the atoms in the cluster ar
\f[
\mathbf{x}_\textrm{com} = \frac{1}{N} \sum_{i=1}^N \mathbf{x}_i
\f]
-where \f$\mathbf{x}_i\f$ is the position of the \f$i\f$th atom. The distance between the \f$i\f$th atom and the position of this center of mass, \f$d_i\f$, can be computed using Pythagoras' theorem. These distances
+where \f$\mathbf{x}_i\f$ is the position of the atom with the index \f$i\f$. The distance between the atom with index \f$i\f$ and the position of this center of mass, \f$d_i\f$, can be computed using Pythagoras' theorem. These distances
are then restrained by using the following potential:
\f[
V(d_i) = \begin{cases}
@@ -208,7 +208,7 @@ trajectory yourself for a simple case in order to better understand the theory.
data to analyze.
<b> Run a simulation of the Lennard Jones cluster at \f$k_B T = 0.2 \epsilon\f$ using for 12000 steps using the input file below (but with the blanks filled in obviously). This calculation outputs the potential energy of the system for every
-10th step in the trajectory to a file called energy. </b>
+tenth step in the trajectory to a file called energy. </b>
\plumedfile
# this optional command tells VIM that this is a PLUMED file and to color the text accordingly
@@ -329,7 +329,7 @@ so as to resolve these issues.
\subsection luganoo-4-metad Running the metadynamics simulation
We can drive transitions between the four possible minima in the Lennard-Jones-seven potential energy landscape by biasing the second and third central moments of the distribution of coordination numbers.
-The \f$n\f$th central moment of a set of numbers, \f$\{X_i\}\f$ can be calculated using:
+The nth central moment of a set of numbers, \f$\{X_i\}\f$ can be calculated using:
\f[
\mu^n = \frac{1}{N} \sum_{i=1}^N ( X_i - \langle X \rangle )^n \qquad \textrm{where} \qquad \langle X \rangle = \frac{1}{N} \sum_{i=1}^N X_i
\f]
@@ -337,7 +337,7 @@ Furthermore, we can compute the coordination number of our Lennard Jones atoms u
\f[
c_i = \sum_{i \ne j } \frac{1 - \left(\frac{r_{ij}}{1.5}\right)^8}{1 - \left(\frac{r_{ij}}{1.5}\right)^{16} }
\f]
-where \f$r_{ij}\f$__FILL__ is the distance between atom \f$i\f$ and atom \f$j\f$. The following cell contains a skeleton input file for PLUMED that gets it to perform metadynamics usnig the second and third central
+where \f$r_{ij}\f$__FILL__ is the distance between atom \f$i\f$ and atom \f$j\f$. The following cell contains a skeleton input file for PLUMED that gets it to perform metadynamics using the second and third central
moments of the distribution of coordination numbers as a CV.
\plumedfile
@@ -412,7 +412,7 @@ plumed simplemd < in
\subsection lugano-4-post Extracting block averages for the histogram
-Having now run the metadynamis we will need to postprocess our trajectory with <b> driver </b> in order to extract the free energy by reweighting. Furthermore, notice that, in order to do our block averaging, we are going
+Having now run the metadynamics we will need to post process our trajectory with <b> driver </b> in order to extract the free energy by reweighting. Furthermore, notice that, in order to do our block averaging, we are going
to want to extract multiple estimates for the histogram so that we can do our block averaging. We are thus going to use the following input file to extract our estimates of the histogram:
\plumedfile
@@ -445,7 +445,7 @@ Once you have filled in the blanks in this input you can then run the calculatio
\endverbatim
You must make sure that the HILLS file that was output by your metadynamics simulation is available in the directory where you run the above command.
-If that condition is satisifed though you should generate a number of files containing histograms that will be called: analysis.0.my_histogram.dat,
+If that condition is satisfied though you should generate a number of files containing histograms that will be called: analysis.0.my_histogram.dat,
analysis.1.myhistogram.dat etc. These files contain the histograms constructed from each of the blocks of data in your trajectory. You can merge
them all to get the final free energy surface, which can be calculated using the well known relation between the histogram, \f$P(s)\f$, and the
free energy surface, \f$F(s)\f$:
@@ -550,7 +550,7 @@ Similarly you can get a sense of how the error in the estimate of the free energ
gnuplot> sp 'final-histogram.dat' u 1:2:4 w pm3d
\endverbatim
-More usefullly, however, if you open the final-histogram.dat file you find that the first line reads:
+More usefully, however, if you open the final-histogram.dat file you find that the first line reads:
\verbatim
# Average error for historgram is <average-histogram-error> and thus average energy in free energy is <average-free-energy-error>
@@ -562,7 +562,7 @@ You can thus read off the average error in the estimate of the free energy from
\hidden{Expected result}
You should be able to extract a graph that looks something like the one shown below. The error is small when the block size is small because the correlations between the trajectory frames cause this quantity to be underestimated. As the block
-size increases, however, the error increases until it eventually platteaus.
+size increases, however, the error increases until it eventually flattens out.
\anchor lugano-4-lj7-errors
\image html lugano-4-lj7-errors.png "The error in the estimate of the free energy as a function of the size of the blocks."
@@ -571,7 +571,7 @@ size increases, however, the error increases until it eventually platteaus.
\section lugano-4-extensions Conclusions and extensions
-This exercise has explained the block averaging technique and has shown you how this technique can be useed to extract the errors in estimates of the free energy.
+This exercise has explained the block averaging technique and has shown you how this technique can be used to extract the errors in estimates of the free energy.
You can learn more about the background to this technique and the business of reweighting biased trajectories in particular by working through \ref trieste-2 or
by reading https://arxiv.org/abs/1812.08213.
--
GitLab
From 12b33ae41c8a0e27ad2b9b67dbdf2514faf6c37d Mon Sep 17 00:00:00 2001
From: Giovanni Bussi <giovanni.bussi@gmail.com>
Date: Tue, 9 Jul 2019 04:56:22 -0600
Subject: [PATCH 008/167] fixed doc
---
scripts/partial_tempering.sh | 2 +-
1 file changed, 1 insertion(+), 1 deletion(-)
diff --git a/scripts/partial_tempering.sh b/scripts/partial_tempering.sh
index 5555cd5c6..199281f20 100755
--- a/scripts/partial_tempering.sh
+++ b/scripts/partial_tempering.sh
@@ -1,7 +1,7 @@
#! /bin/bash
# vim:ft=awk
if [ "$1" = --description ] ; then
- echo "create a new collective variable from a template"
+ echo "scale parameters in a gromacs topology to implement solute or partial tempering"
exit 0
fi
--
GitLab
From 1961bd6757f0700a6c184924aea2eadabbda3593 Mon Sep 17 00:00:00 2001
From: Giovanni Bussi <giovanni.bussi@gmail.com>
Date: Tue, 9 Jul 2019 07:39:30 -0600
Subject: [PATCH 009/167] export bindings in cython
makes signatures available in notebooks
---
python/plumed.pyx | 2 ++
1 file changed, 2 insertions(+)
diff --git a/python/plumed.pyx b/python/plumed.pyx
index d59d17037..39d929253 100644
--- a/python/plumed.pyx
+++ b/python/plumed.pyx
@@ -24,6 +24,8 @@
# The main purpose of this is to convert the python types to C types that PLUMED understands
#
+# cython: binding=True
+
cimport cplumed # This imports information from pxd file - including contents of this file here causes name clashes
from cpython cimport array
--
GitLab
From 160f16fc3adbca19a3a8dd5900a07af398483949 Mon Sep 17 00:00:00 2001
From: Giovanni Bussi <giovanni.bussi@gmail.com>
Date: Thu, 11 Jul 2019 06:59:57 -0600
Subject: [PATCH 010/167] Fixed CONDA with MacOS on Travis
---
.travis.yml | 2 +-
conda/plumed/conda_build_config.yaml | 2 ++
conda/py-plumed/conda_build_config.yaml | 2 ++
conda/run-conda-build.sh | 8 ++++++++
4 files changed, 13 insertions(+), 1 deletion(-)
create mode 100644 conda/plumed/conda_build_config.yaml
diff --git a/.travis.yml b/.travis.yml
index e2eb2652d..301394295 100644
--- a/.travis.yml
+++ b/.travis.yml
@@ -95,7 +95,7 @@ matrix:
- name: Conda build, MacOS
os: osx
if: branch =~ ^test- OR tag IS present OR type IN(pull_request) OR type IN(cron)
- osx_image: xcode8.3
+ osx_image: xcode9.2
env: PLUMED_CONDA=yes
# I don't put any mpi variant with macports since it takes too long to compile
## This command can be used to allow failures:
diff --git a/conda/plumed/conda_build_config.yaml b/conda/plumed/conda_build_config.yaml
new file mode 100644
index 000000000..adf47c215
--- /dev/null
+++ b/conda/plumed/conda_build_config.yaml
@@ -0,0 +1,2 @@
+CONDA_BUILD_SYSROOT:
+ - /var/tmp/MacOSX-SDKs/MacOSX10.9.sdk # [osx]
diff --git a/conda/py-plumed/conda_build_config.yaml b/conda/py-plumed/conda_build_config.yaml
index 5bb1e3339..716d0d3df 100644
--- a/conda/py-plumed/conda_build_config.yaml
+++ b/conda/py-plumed/conda_build_config.yaml
@@ -1,3 +1,5 @@
+CONDA_BUILD_SYSROOT:
+ - /var/tmp/MacOSX-SDKs/MacOSX10.9.sdk # [osx]
python:
- 2.7
- 3.6
diff --git a/conda/run-conda-build.sh b/conda/run-conda-build.sh
index 2b78e2456..5382bdcdd 100644
--- a/conda/run-conda-build.sh
+++ b/conda/run-conda-build.sh
@@ -9,6 +9,14 @@ if [[ "$TRAVIS_OS_NAME" == "linux" ]]; then
csys=Linux
elif [[ "$TRAVIS_OS_NAME" == "osx" ]]; then
csys=MacOSX
+ PREV=$(pwd)
+ cd /var/tmp
+ mkdir MacOSX-SDKs
+ cd MacOSX-SDKs
+ wget https://github.com/phracker/MacOSX-SDKs/releases/download/10.13/MacOSX10.9.sdk.tar.xz
+ tar -xf ./MacOSX10.9.sdk.tar.xz
+ rm MacOSX10.9.sdk.tar.xz
+ cd $PREV
else
echo "Unsupported system $TRAVIS_OS_NAME"
exit 1
--
GitLab
From 9163dd227b5e116bb91bfa525bdf6f551cf54550 Mon Sep 17 00:00:00 2001
From: Giovanni Bussi <giovanni.bussi@gmail.com>
Date: Fri, 12 Jul 2019 09:45:18 -0600
Subject: [PATCH 011/167] type
cc: @gtribello
---
src/vesselbase/Highest.cpp | 2 +-
1 file changed, 1 insertion(+), 1 deletion(-)
diff --git a/src/vesselbase/Highest.cpp b/src/vesselbase/Highest.cpp
index d91838658..0045f8a2b 100644
--- a/src/vesselbase/Highest.cpp
+++ b/src/vesselbase/Highest.cpp
@@ -42,7 +42,7 @@ void Highest::registerKeywords( Keywords& keys ) {
void Highest::reserveKeyword( Keywords& keys ) {
keys.reserve("vessel","HIGHEST","this flag allows you to recover the highest of these variables.");
- keys.addOutputComponent("highest","HIGHEST","the lowest of the quantities calculated by this action");
+ keys.addOutputComponent("highest","HIGHEST","the highest of the quantities calculated by this action");
}
Highest::Highest( const VesselOptions& da ) :
--
GitLab
From 3ce764a90b1aa9a8c8b5ecda9ae29cd9af663941 Mon Sep 17 00:00:00 2001
From: Giovanni Bussi <giovanni.bussi@gmail.com>
Date: Fri, 12 Jul 2019 13:29:02 -0600
Subject: [PATCH 012/167] Fixes for cppcheck 1.88
---
src/tools/Stopwatch.h | 10 +++++++++-
src/tools/Tensor.h | 2 +-
2 files changed, 10 insertions(+), 2 deletions(-)
diff --git a/src/tools/Stopwatch.h b/src/tools/Stopwatch.h
index 0cf4e9a9c..921de177c 100644
--- a/src/tools/Stopwatch.h
+++ b/src/tools/Stopwatch.h
@@ -338,7 +338,15 @@ inline
Stopwatch::Handler & Stopwatch::Handler::operator=(Handler && handler) noexcept {
if(this!=&handler) {
if(watch) {
- if(stop) watch->stop();
+ if(stop) {
+ try {
+ watch->stop();
+ } catch(...) {
+// this is to avoid problems with cppcheck, given than this method is declared as
+// noexcept and stop might throw in case of an internal bug
+ std::terminate();
+ }
+ }
else watch->pause();
}
// cppcheck complains about this:
diff --git a/src/tools/Tensor.h b/src/tools/Tensor.h
index b8c5c23be..a62009beb 100644
--- a/src/tools/Tensor.h
+++ b/src/tools/Tensor.h
@@ -545,7 +545,7 @@ void diagMatSym(const TensorGeneric<n,n>&mat,VectorGeneric<m>&evals,TensorGeneri
int lwork=work.size();
TensorGenericAux::local_dsyevr("V", (n==m?"A":"I"), "U", &nn, const_cast<double*>(&mat[0][0]), &nn, &vl, &vu, &one, &mm,
&abstol, &mout, &evals[0], &evec[0][0], &nn,
- &isup[0], &work[0], &lwork, &iwork[0], &liwork, &info);
+ isup.data(), work.data(), &lwork, iwork.data(), &liwork, &info);
if(info!=0) plumed_error()<<"Error diagonalizing matrix\n"
<<"Matrix:\n"<<mat<<"\n"
<<"Info: "<<info<<"\n";
--
GitLab
From a179b38060c24564314e9231056417e9c086405c Mon Sep 17 00:00:00 2001
From: Giovanni Bussi <giovanni.bussi@gmail.com>
Date: Fri, 12 Jul 2019 17:00:39 -0600
Subject: [PATCH 013/167] Fix for cppcheck 1.88
cc: @valsson
---
src/ves/LinearBasisSetExpansion.h | 1 +
1 file changed, 1 insertion(+)
diff --git a/src/ves/LinearBasisSetExpansion.h b/src/ves/LinearBasisSetExpansion.h
index 831bb4ceb..8a4769d93 100644
--- a/src/ves/LinearBasisSetExpansion.h
+++ b/src/ves/LinearBasisSetExpansion.h
@@ -45,6 +45,7 @@ class VesBias;
class LinearBasisSetExpansion {
+ LinearBasisSetExpansion& operator=(const LinearBasisSetExpansion&) = delete;
private:
std::string label_;
//
--
GitLab
From 213c66d8d3e4033f2d30ab906b52a5253ced6d4f Mon Sep 17 00:00:00 2001
From: Giovanni Bussi <giovanni.bussi@gmail.com>
Date: Fri, 12 Jul 2019 17:01:22 -0600
Subject: [PATCH 014/167] cppcheck 1.88
---
.travis.yml | 2 +-
1 file changed, 1 insertion(+), 1 deletion(-)
diff --git a/.travis.yml b/.travis.yml
index 301394295..dd0e537a1 100644
--- a/.travis.yml
+++ b/.travis.yml
@@ -31,7 +31,7 @@ matrix:
os: linux
dist: trusty
sudo: required
- env: CPPCHECK=yes CPPCHECK_VERSION=1.87
+ env: CPPCHECK=yes CPPCHECK_VERSION=1.88
- name: External blas with internal lapack
os: linux
if: branch =~ ^test- OR type IN(pull_request)
--
GitLab
From f28a895c60498794989b7644c212d435d950330a Mon Sep 17 00:00:00 2001
From: Gareth Tribello <gareth.tribello@gmail.com>
Date: Sat, 13 Jul 2019 13:10:31 +0100
Subject: [PATCH 015/167] Fixed small bug in InPlaneDistances
---
src/multicolvar/InPlaneDistances.cpp | 1 +
1 file changed, 1 insertion(+)
diff --git a/src/multicolvar/InPlaneDistances.cpp b/src/multicolvar/InPlaneDistances.cpp
index 643f52375..197c24b78 100644
--- a/src/multicolvar/InPlaneDistances.cpp
+++ b/src/multicolvar/InPlaneDistances.cpp
@@ -90,6 +90,7 @@ InPlaneDistances::InPlaneDistances(const ActionOptions&ao):
// Read in the atoms
std::vector<AtomNumber> all_atoms;
readThreeGroups("GROUP","VECTORSTART","VECTOREND",false,false,all_atoms);
+ setupMultiColvarBase( all_atoms );
// Check atoms are OK
if( getFullNumberOfTasks()!=getNumberOfAtoms()-2 ) error("you should specify one atom for VECTORSTART and one atom for VECTOREND only");
--
GitLab
From 974d6931d1dca5df0de9a39d36d4d387ec857498 Mon Sep 17 00:00:00 2001
From: Gareth Tribello <gareth.tribello@gmail.com>
Date: Sat, 13 Jul 2019 13:25:04 +0100
Subject: [PATCH 016/167] Added tutorial on dimensionality reduction for Lugano
meeting
---
user-doc/spelling_words.dict | 4 +
user-doc/tutorials/aa-lugano-5.txt | 446 ++++++++++++++++++
.../lugano-5/.solutions/plumed_ex1.dat | 9 +
.../lugano-5/.solutions/plumed_ex2.dat | 42 ++
.../lugano-5/.solutions/plumed_ex3.dat | 29 ++
.../lugano-5/.solutions/plumed_ex4.dat | 68 +++
.../lugano-5/.solutions/plumed_ex5.dat | 68 +++
user-doc/tutorials/lugano-5/beta-hairpin.pdb | 257 ++++++++++
8 files changed, 923 insertions(+)
create mode 100644 user-doc/tutorials/aa-lugano-5.txt
create mode 100644 user-doc/tutorials/lugano-5/.solutions/plumed_ex1.dat
create mode 100644 user-doc/tutorials/lugano-5/.solutions/plumed_ex2.dat
create mode 100644 user-doc/tutorials/lugano-5/.solutions/plumed_ex3.dat
create mode 100644 user-doc/tutorials/lugano-5/.solutions/plumed_ex4.dat
create mode 100644 user-doc/tutorials/lugano-5/.solutions/plumed_ex5.dat
create mode 100755 user-doc/tutorials/lugano-5/beta-hairpin.pdb
diff --git a/user-doc/spelling_words.dict b/user-doc/spelling_words.dict
index 80305be0a..2e019f0af 100644
--- a/user-doc/spelling_words.dict
+++ b/user-doc/spelling_words.dict
@@ -932,3 +932,7 @@ MoleOrbitalHybridAnalyst
blas
endhtmlonly
htmlonly
+diagonalize
+diagonalized
+diagonalization
+vmdrc
diff --git a/user-doc/tutorials/aa-lugano-5.txt b/user-doc/tutorials/aa-lugano-5.txt
new file mode 100644
index 000000000..8d3683c0d
--- /dev/null
+++ b/user-doc/tutorials/aa-lugano-5.txt
@@ -0,0 +1,446 @@
+/**
+\page lugano-5 Lugano tutorial: Dimensionality reduction
+
+\section lugano-5-aim Aims
+
+This tutorial will show you how to you can use PLUMED to perform dimensionality reduction. The tutorial will try not
+to focus on the application of one particular algorithm but will instead try to show you the principles behind the
+implementation of these algorithms that has been adopted within PLUMED. By the end of the tutorial you will thus be
+able to design your own dimensionality reduction algorithm.
+
+\section lugano-5-lo Objectives
+
+Once this tutorial is completed students will
+
+- Be able to use \ref COLLECT_FRAMES to store a trajectory for later analysis
+- Be able to use \ref PCA to perform principal component analysis
+- Be able to construct a dissimilarity matrix using \ref EUCLIDEAN_DISSIMILARITIES
+- Be able to select a subset of landmark points to analyze with particular dimensionality reduction algorithm.
+- Be able to construct low dimensional representations using \ref CLASSICAL_MDS and \ref SKETCH_MAP.
+- Be able to generate projections of non-landmark points by using \ref PROJECT_ALL_ANALYSIS_DATA
+
+\section lugano-5-resources Resources
+
+The \tarball{lugano-4} for this project contains the following files:
+
+- beta-hairpin.pdb : A pdb file containing the protein that we are going to study in this tutorial in a beta hairpin configuration. This input will be used as a template so that we can use the names of special groups in many of the inputs that follow.
+
+In addition, you will also need to get a copy of the trajectory that we will be analyzing in this tutorial by executing the following command:
+
+\verbatim
+wget https://github.com/plumed/lugano2019/raw/master/handson_5/traj.dcd
+\endverbatim
+
+The trajectory we are analyzing is a smaller version of the trajectory that was analyzed in the following paper:
+
+- https://www.frontiersin.org/articles/10.3389/fmolb.2019.00046/full
+
+In this paper the trajectory was analyzed with a variety of different dimensionality reduction algorithms and the
+results were compared. The paper may, therefore, be of interest.
+
+This tutorial has been tested on v2.5 but it should also work with other versions of PLUMED.
+
+Also notice that the `.solutions` direction of the tarball contains correct input files for the exercises.
+Please only look at these files once you have tried to solve the problems yourself. Similarly the tutorial
+below contains questions for you to answer that are shown in bold. You can reveal the answers to these questions
+by clicking on links within the tutorial but you should obviously try to answer things yourself before reading these
+answers.
+
+\section lugano-5-intro Introduction
+
+In all of the previous tutorials we have used functions that take the position of all the atoms in the system - a \f$3N\f$
+dimensional vector, where \f$N\f$ is the number of atoms as input. This function then outputs a single number - the value of the collective variable -
+that tells us where in a low dimensional space we should project that configuration. Problems can arise because this collective-variable function
+is many-to-one and it may thus be difficult to distinguish between every different pair of structurally distinct conformers of our system.
+
+In this tutorial we are going to introduce an alternative approach to this business of finding collective variables. In this alternative
+approach we are going to stop trying to seek out a function that can take any configuration of the atoms (any \f$3N\f$-dimensional vector) and find its
+low dimensional projection on the collective variable axis. Instead we are going to take a set of configurations of the atoms (a set of \f$3N\f$-dimensional
+vectors of atom positions) and try to find a sensible set of projections for these configurations. We are going to find this low dimensional representation
+by seeking out <a href="http://en.wikipedia.org/wiki/Isometry"> an isometry </a> between the space containing the \f$3N\f$-dimensional vectors of atom positions
+and some lower-dimensional space. This idea is explained in more detail in the following <a href="https://www.youtube.com/watch?v=ofC2qz0_9_A&feature=youtu.be"> video </a>
+and details on the various algorithms that we are using in the tutorial can be found in:
+
+- https://arxiv.org/abs/1907.04170
+
+As you will find out if you read the chapter that is linked above there are multiple ways to construct an isometric embedding of a trajectory. This tutorial will thus try to teach you a set of basic
+ideas and will then encourage you to experiment and to develop your own strategy for representing the data set.
+
+\section lugano-5-exercises Exercises
+
+\subsection lugano-5-starting Collecting the trajectory
+
+The first thing that we need to learn to do in order to run these dimensionality reduction algorithms is to store the trajectory so that we can analyze in later. The following input (once
+the blanks are filled in) will take the positions of the non-hydrogen atoms in our protein and store them every 1 step in an object that we can refer to later in the input using the label data. All
+the configurations stored in data will then be output to a pdb file once the whole trajectory is read in. Fill in the blanks in the input below now:
+
+\plumedfile
+# This reads in the template pdb file and thus allows us to use the @nonhydrogens
+#Â special group later in the input
+MOLINFO STRUCTURE=__FILL__ MOLTYPE=protein
+
+# This stores the positions of all the nonhydrogen atoms for later analysis
+cc: COLLECT_FRAMES __FILL__=@nonhydrogens
+
+# This should output the atomic positions for the frames that were collected to a pdb file called traj.pdb
+OUTPUT_ANALYSIS_DATA_TO_PDB USE_OUTPUT_DATA_FROM=__FILL__ FILE=traj.pdb
+\endplumedfile
+
+Then, once all the blanks are filled in, run the command using:
+
+\verbatim
+plumed driver --mf_dcd traj.dcd
+\endverbatim
+
+Notice that the above input stored the atomic positions of the atoms. We can use the atomic positions in many of the dimensionality reductions that will be discussed later in this tutorial or
+we can use a high-dimensional vector of collective variables. The following input thus gives an example of which shows you can compute and store the values the Ramachandran angles of the protein
+took in all the trajectory frames so that they can be analyzed using a dimensionality reduction algorithm. Try to fill in the blanks on this input and then run this form of analysis on the trajectory
+using the command above once more:
+
+\plumedfile
+# This reads in the template pdb file and thus allows us to use the @nonhydrogens
+#Â special group later in the input
+MOLINFO STRUCTURE=__FILL__ MOLTYPE=protein
+
+# The following commands compute all the Ramachandran angles of the protein for you
+r2-phi: TORSION ATOMS=@phi-2
+r2-psi: TORSION ATOMS=@psi-2
+r3-phi: TORSION ATOMS=@phi-3
+r3-psi: TORSION ATOMS=@psi-3
+r4-phi: TORSION __FILL__
+r4-psi: TORSION __FILL__
+r5-phi: TORSION __FILL__
+r5-psi: TORSION __FILL__
+r6-phi: TORSION __FILL__
+r6-psi: TORSION __FILL__
+r7-phi: TORSION __FILL__
+r7-psi: TORSION __FILL__
+r8-phi: TORSION __FILL__
+r8-psi: TORSION __FILL__
+r9-phi: TORSION __FILL__
+r9-psi: TORSION __FILL__
+r10-phi: TORSION __FILL__
+r10-psi: TORSION __FILL__
+r11-phi: TORSION __FILL__
+r11-psi: TORSION __FILL__
+r12-phi: TORSION __FILL__
+r12-psi: TORSION __FILL__
+r13-phi: TORSION __FILL__
+r13-psi: TORSION __FILL__
+r14-phi: TORSION __FILL__
+r14-psi: TORSION __FILL__
+r15-phi: TORSION __FILL__
+r15-psi: TORSION __FILL__
+r16-phi: TORSION __FILL__
+r16-psi: TORSION __FILL__
+
+# This command stores all the Ramachandran angles that were computed
+cc: COLLECT_FRAMES __FILL__=r2-phi,r2-psi,r3-phi,r3-psi,r4-phi,r4-psi,r5-phi,r5-psi,r6-phi,r6-psi,r7-phi,r7-psi,r8-phi,r8-psi,r9-phi,r9-psi,r10-phi,r10-psi,r11-phi,r11-psi,r12-phi,r12-psi,r13-phi,r13-psi,r14-phi,r14-psi,r15-phi,r15-psi,r16-phi,r16-psi
+
+# This command outputs all the Ramachandran angles that were stored to a file called angles_data
+OUTPUT_ANALYSIS_DATA_TO_COLVAR USE_OUTPUT_DATA_FROM=__FILL__ ARG=cc.* FILE=angles_data
+\endplumedfile
+
+\subsection lugano-5-pca Performing PCA
+
+Having learned how to store data for later analysis with a dimensionality reduction algorithm lets now apply principal component analysis (PCA) upon
+our stored data. In principal component analysis a low dimensional projections for our trajectory are constructed by:
+
+- Computing a covariance matrix from the trajectory data
+- Diagonalizing the covariance matrix.
+- Calculating the projection of each trajectory frame on a subset of the eigenvectors of the covariance matrix.
+
+To perform PCA using PLUMED we are going to use the following input with the blanks filled in:
+
+\plumedfile
+# This reads in the template pdb file and thus allows us to use the @nonhydrogens
+#Â special group later in the input
+MOLINFO STRUCTURE=__FILL__ MOLTYPE=protein
+
+# This stores the positions of all the nonhydrogen atoms for later analysis
+cc: COLLECT_FRAMES __FILL__=@nonhydrogens
+# This diagonalizes the covariance matrix
+pca: PCA USE_OUTPUT_DATA_FROM=__FILL__ METRIC=OPTIMAL NLOW_DIM=2
+# This projects each of the trajectory frames onto the low dimensional space that was
+#Â identified by the PCA command
+dat: PROJECT_ALL_ANALYSIS_DATA USE_OUTPUT_DATA_FROM=__FILL__ PROJECTION=__FILL__
+
+# This should output the atomic positions for the frames that were collected and analyzed using PCA
+OUTPUT_ANALYSIS_DATA_TO_PDB USE_OUTPUT_DATA_FROM=__FILL__ FILE=traj.pdb
+#Â This should output the PCA projections of all the coordinates
+OUTPUT_ANALYSIS_DATA_TO_COLVAR USE_OUTPUT_DATA_FROM=__FILL__ ARG=dat.* FILE=pca_data
+
+#Â These next three commands calculate the secondary structure variables. These
+#Â variables measure how much of the structure resembles an alpha helix, an antiparallel beta sheet
+#Â and a parallel beta sheet. Configurations that have different secondary structures should be projected
+# in different parts of the low dimensional space.
+alpha: ALPHARMSD RESIDUES=all
+abeta: ANTIBETARMSD RESIDUES=all STRANDS_CUTOFF=1.0
+pbeta: PARABETARMSD RESIDUES=all STRANDS_CUTOFF=1.0
+
+# These commands collect and output the secondary structure variables so that we can use this information to
+# determine how good our projection of the trajectory data is.
+cc2: COLLECT_FRAMES ARG=alpha,abeta,pbeta
+OUTPUT_ANALYSIS_DATA_TO_COLVAR USE_OUTPUT_DATA_FROM=cc2 ARG=cc2.* FILE=secondary_structure_data
+\endplumed
+
+To generate the projection you run the command:
+
+\verbatim
+plumed driver --mf_dcd traj.dcd
+\endverbatim
+
+I would recommend visualizing this data using the GISMO plugin to VMD. You can find instructions on how to compile this code on the page below:
+
+http://epfl-cosmo.github.io/sketchmap/index.html?page=code
+
+(you don't need to compile the sketch-map code) Once GISMO is installed you should have an option to open it when you open vmd. The option
+to open GISMO can be found under Extensions>Analysis>GISMO. To visualize the results from what we have just done you should need to follow
+the following instructions:
+
+- Open vmd and load the pdb file that was output: traj.pdb
+- Open GISMO and load the pca projections file: pca_data
+- Open GISMO and load the secondary structure variables: secondary_structure_data
+- You can safely ignore the error message that GISMO will give at this stage.
+- Now choose to plot the quantities dat.coord-1 and dat.coord-2 on the x and y axis respectively. Color the points using cc2.alpha.
+
+If you follow the instructions above you should get an image like the one shown below:
+
+\anchor lugano-5-gismo
+\image html lugano-5-gismo.png "Figure created using GISMO that shows where each frame of the trajectory is projected in the low-dimensional space. Points are colored in accordance with the alpha helical content of the structure."
+
+You can click on the various points in the plot and VMD will show you the structure in the corresponding trajectory frame. Furthermore, you can get a particularly useful representation of the structures by adding the following
+text to your ~/.vmdrc file:
+
+\verbatim
+user add key m {
+ puts "Automatic update of secondary structure, and alignment to first frame"
+ trace variable vmd_frame w structure_trace
+ rmsdtt
+ rmsdtt::doAlign
+ destroy $::rmsdtt::w
+ clear_reps top
+ mol color Structure
+ mol selection backbone
+ mol representation NewCartoon
+ mol addrep top
+}
+\endverbatim
+
+With this text in your ~/.vmdrc file VMD will align all the structures with the first frame and then show the cartoon representation of each structure when you press the m button on your keyboard
+
+\subsection lugano-5-mds Performing MDS
+
+In the previous section we performed PCA on the atomic positions directly. In the section before last, however, we also saw how we can store high-dimensional vectors of collective variables and then
+use these vectors as input to a dimensionality reduction algorithm. We might legitimately ask, therefore, if we can do PCA using these high-dimensional vectors as input rather than atomic positions.
+The answer to this question is yes as long as the CV is not periodic. If any of our CVs are not periodic we cannot analyze them using the \ref PCA action. We can, however, formulate the PCA algorithm
+in a different way. In this alternative formulation, which is known as classical multidimensional scaling (MDS) we do the following:
+
+- We calculate the matrix of distances between configurations
+- We perform an operation known as centering the matrix.
+- We diagonalize the centered matrix
+- The eigenvectors multiplied by the square root of the corresponding eigenvalue can then be used as a set of projections for our input points.
+
+This method is used less often the PCA as the matrix that we have to diagonalize here in the third step can be considerably larger than the matrix that we have to diagonalize when we perform PCA. In fact
+in order to avoid this expensive diagonalization step we often select a subset of so called landmark points on which to run the algorithm directly. Projections for the remaining points are then found
+by using a so-called out-of-sample procedure. This is what has been done in the following input:
+
+\plumedfile
+ This reads in the template pdb file and thus allows us to use the @nonhydrogens
+#Â special group later in the input
+MOLINFO STRUCTURE=beta-hairpin.pdb MOLTYPE=protein
+
+# This stores the positions of all the nonhydrogen atoms for later analysis
+cc: COLLECT_FRAMES ATOMS=@nonhydrogens
+# This should output the atomic positions for the frames that were collected and analyzed using MDS
+OUTPUT_ANALYSIS_DATA_TO_PDB USE_OUTPUT_DATA_FROM=cc FILE=traj.pdb
+
+# The following commands compute all the Ramachandran angles of the protein for you
+r2-phi: TORSION ATOMS=@phi-2
+r2-psi: TORSION ATOMS=@psi-2
+r3-phi: TORSION ATOMS=@phi-3
+r3-psi: TORSION ATOMS=@psi-3
+r4-phi: TORSION __FILL__
+r4-psi: TORSION __FILL__
+r5-phi: TORSION __FILL__
+r5-psi: TORSION __FILL__
+r6-phi: TORSION __FILL__
+r6-psi: TORSION __FILL__
+r7-phi: TORSION __FILL__
+r7-psi: TORSION __FILL__
+r8-phi: TORSION __FILL__
+r8-psi: TORSION __FILL__
+r9-phi: TORSION __FILL__
+r9-psi: TORSION __FILL__
+r10-phi: TORSION __FILL__
+r10-psi: TORSION __FILL__
+r11-phi: TORSION __FILL__
+r11-psi: TORSION __FILL__
+r12-phi: TORSION __FILL__
+r12-psi: TORSION __FILL__
+r13-phi: TORSION __FILL__
+r13-psi: TORSION __FILL__
+r14-phi: TORSION __FILL__
+r14-psi: TORSION __FILL__
+r15-phi: TORSION __FILL__
+r15-psi: TORSION __FILL__
+r16-phi: TORSION __FILL__
+r16-psi: TORSION __FILL__
+
+# This command stores all the Ramachandran angles that were computed
+angles: COLLECT_FRAMES __FILL__=r2-phi,r2-psi,r3-phi,r3-psi,r4-phi,r4-psi,r5-phi,r5-psi,r6-phi,r6-psi,r7-phi,r7-psi,r8-phi,r8-psi,r9-phi,r9-psi,r10-phi,r10-psi,r11-phi,r11-psi,r12-phi,r12-psi,r13-phi,r13-psi,r14-phi,r14-psi,r15-phi,r15-psi,r16-phi,r16-psi
+#Â Lets now compute the matrix of distances between the frames in the space of the Ramachandran angles
+distmat: EUCLIDEAN_DISSIMILARITIES USE_OUTPUT_DATA_FROM=__FILL__ METRIC=EUCLIDEAN
+# Now select 500 landmark points to analyze
+fps: LANDMARK_SELECT_FPS USE_OUTPUT_DATA_FROM=__FILL__ NLANDMARKS=500
+# Run MDS on the landmarks
+mds: CLASSICAL_MDS __FILL__=fps NLOW_DIM=2
+# Project the remaining trajectory data
+osample: PROJECT_ALL_ANALYSIS_DATA USE_OUTPUT_DATA_FROM=__FILL__ PROJECTION=__FILL__
+
+# This command outputs all the projections of all the points in the low dimensional space
+OUTPUT_ANALYSIS_DATA_TO_COLVAR USE_OUTPUT_DATA_FROM=__FILL__ ARG=osample.* FILE=mds_data
+
+#Â These next three commands calculate the secondary structure variables. These
+#Â variables measure how much of the structure resembles an alpha helix, an antiparallel beta sheet
+#Â and a parallel beta sheet. Configurations that have different secondary structures should be projected
+# in different parts of the low dimensional space.
+alpha: ALPHARMSD RESIDUES=all
+abeta: ANTIBETARMSD RESIDUES=all STRANDS_CUTOFF=1.0
+pbeta: PARABETARMSD RESIDUES=all STRANDS_CUTOFF=1.0
+
+# These commands collect and output the secondary structure variables so that we can use this information to
+# determine how good our projection of the trajectory data is.
+cc2: COLLECT_FRAMES ARG=alpha,abeta,pbeta
+OUTPUT_ANALYSIS_DATA_TO_COLVAR USE_OUTPUT_DATA_FROM=cc2 ARG=cc2.* FILE=secondary_structure_data
+\endplumedfile
+
+This input collects all the torsional angles for the configurations in the trajectory. Then, at the end of the calculation, the matrix of distances between these points is computed and a set of landmark points
+is selected using a method known as farthest point sampling. A matrix that contains only those distances between the landmarks is then constructed and diagonalized by the \ref CLASSICAL_MDS action so that
+projections of the landmarks can be constructed. The final step is then to project the remainder of the trajectory using the \ref PROJECT_ALL_ANALYSIS_DATA action. Try to fill in the blanks in the input above
+and run this calculation now using the command:
+
+\verbatim
+plumed driver --mf_dcd traj.dcd
+\endverbatim
+
+Once the calculation has completed you can, once again, visualize the data generated using the GISMO plugin.
+
+\subsection lugano-5-smap Performing sketch-map
+
+The two algorithms (PCA and MDS) that we have looked at thus far are both linear dimensionality reduction algorithms. In addition to these there are a whole class of non-linear dimensionality reduction
+reduction algorithms which work by transforming the matrix of dissimilarities between configurations, calculating geodesic rather than Euclidean distances between configurations or by changing the form of the
+loss function that is optimized. In this final exercise we are going to use an algorithm that uses the last of the these three strategies to construct a non-linear projection. The algorithm is known as sketch-map
+and an input for sketch-map is provided below:
+
+\plumedfile
+# This reads in the template pdb file and thus allows us to use the @nonhydrogens
+#Â special group later in the input
+MOLINFO STRUCTURE=__FILL__ MOLTYPE=protein
+
+# This stores the positions of all the nonhydrogen atoms for later analysis
+cc: COLLECT_FRAMES __FILL__=@nonhydrogens
+# This should output the atomic positions for the frames that were collected and analyzed using MDS
+OUTPUT_ANALYSIS_DATA_TO_PDB USE_OUTPUT_DATA_FROM=__FILL__ FILE=traj.pdb
+
+# The following commands compute all the Ramachandran angles of the protein for you
+r2-phi: TORSION ATOMS=@phi-2
+r2-psi: TORSION ATOMS=@psi-2
+r3-phi: TORSION ATOMS=@phi-3
+r3-psi: TORSION ATOMS=@psi-3
+r4-phi: TORSION __FILL__
+r4-psi: TORSION __FILL__
+r5-phi: TORSION __FILL__
+r5-psi: TORSION __FILL__
+r6-phi: TORSION __FILL__
+r6-psi: TORSION __FILL__
+r7-phi: TORSION __FILL__
+r7-psi: TORSION __FILL__
+r8-phi: TORSION __FILL__
+r8-psi: TORSION __FILL__
+r9-phi: TORSION __FILL__
+r9-psi: TORSION __FILL__
+r10-phi: TORSION __FILL__
+r10-psi: TORSION __FILL__
+r11-phi: TORSION __FILL__
+r11-psi: TORSION __FILL__
+r12-phi: TORSION __FILL__
+r12-psi: TORSION __FILL__
+r13-phi: TORSION __FILL__
+r13-psi: TORSION __FILL__
+r14-phi: TORSION __FILL__
+r14-psi: TORSION __FILL__
+r15-phi: TORSION __FILL__
+r15-psi: TORSION __FILL__
+r16-phi: TORSION __FILL__
+r16-psi: TORSION __FILL__
+
+# This command stores all the Ramachandran angles that were computed
+angles: COLLECT_FRAMES __FILL__=r2-phi,r2-psi,r3-phi,r3-psi,r4-phi,r4-psi,r5-phi,r5-psi,r6-phi,r6-psi,r7-phi,r7-psi,r8-phi,r8-psi,r9-phi,r9-psi,r10-phi,r10-psi,r11-phi,r11-psi,r12-phi,r12-psi,r13-phi,r13-psi,r14-phi,r14-psi,r15-phi,r15-psi,r16-phi,r16-psi
+#Â Lets now compute the matrix of distances between the frames in the space of the Ramachandran angles
+distmat: EUCLIDEAN_DISSIMILARITIES USE_OUTPUT_DATA_FROM=__FILL__ METRIC=EUCLIDEAN
+# Now select 500 landmark points to analyze
+fps: LANDMARK_SELECT_FPS USE_OUTPUT_DATA_FROM=__FILL__ NLANDMARKS=500
+# Run sketch-map on the landmarks
+smap: SKETCH_MAP __FILL__=fps NLOW_DIM=2 HIGH_DIM_FUNCTION={SMAP R_0=6 A=8 B=2} LOW_DIM_FUNCTION={SMAP R_0=6 A=2 B=2} CGTOL=1E-3 CGRID_SIZE=20 FGRID_SIZE=200 ANNEAL_STEPS=0
+# Project the remaining trajectory data
+osample: PROJECT_ALL_ANALYSIS_DATA USE_OUTPUT_DATA_FROM=__FILL__ PROJECTION=__FILL__
+
+# This command outputs all the projections of all the points in the low dimensional space
+OUTPUT_ANALYSIS_DATA_TO_COLVAR USE_OUTPUT_DATA_FROM=__FILL__ ARG=osample.* FILE=smap_data
+
+#Â These next three commands calculate the secondary structure variables. These
+#Â variables measure how much of the structure resembles an alpha helix, an antiparallel beta sheet
+#Â and a parallel beta sheet. Configurations that have different secondary structures should be projected
+# in different parts of the low dimensional space.
+alpha: ALPHARMSD RESIDUES=all
+abeta: ANTIBETARMSD RESIDUES=all STRANDS_CUTOFF=1.0
+pbeta: PARABETARMSD RESIDUES=all STRANDS_CUTOFF=1.0
+
+# These commands collect and output the secondary structure variables so that we can use this information to
+# determine how good our projection of the trajectory data is.
+cc2: COLLECT_FRAMES ARG=alpha,abeta,pbeta
+OUTPUT_ANALYSIS_DATA_TO_COLVAR USE_OUTPUT_DATA_FROM=cc2 ARG=cc2.* FILE=secondary_structure_data
+\endplumedfile
+
+This input collects all the torsional angles for the configurations in the trajectory. Then, at the end of the calculation, the matrix of distances between these points is computed and a set of landmark points
+is selected using a method known as farthest point sampling. A matrix that contains only those distances between the landmarks is then constructed and diagonalized by the \ref CLASSICAL_MDS action and this
+set of projections is used as the initial configuration for the various minimization algorithms that are then used to optimize the sketch-map stress function. As in the previous exercise once the projections of
+the landmarks are found the projections for the remainder of the points in the trajectory are found by using the \ref PROJECT_ALL_ANALYSIS_DATA action. Try to fill in the blanks in the input above
+and run this calculation now using the command:
+
+\verbatim
+plumed driver --mf_dcd traj.dcd
+\endverbatim
+
+Once the calculation has completed you can, once again, visualize the data generated using the GISMO plugin.
+
+\section lugano-5-extensions Conclusions and extensions
+
+This tutorial shown you that running dimensionality reduction algorithms using PLUMED involves the following stages:
+
+- Data is collected from the trajectory using \ref COLLECT_FRAMES.
+- Landmark points are selected using a \ref landmarks algorithm
+- The distances between the trajectory frames are computed using \ref EUCLIDEAN_DISSIMILARITIES
+- A loss function is optimized in order to generate projections of the landmarks.
+- Projections of the non-landmark points are generated using \ref PROJECT_ALL_ANALYSIS_DATA.
+
+There are multiple choices to be made in each of the various stages described above. For example, you can change the particular sort of data this is collected from the
+trajectory, there are multiple different ways to select landmarks, you can use the distances directly or you can transform them, you can use various different loss function and you can
+optimize the loss function using a variety of different algorithms. In this final exercise of the tutorial I thus want you to experiment with these various different choices that can
+be made. Use the data set that we have been working with throughout this tutorial and try to construct an interesting representation of it using some combination of Actions that we have
+not explored in the tutorial. Some things you can perhaps try:
+
+- Try sketch-map with RMSD distances as input rather than angles
+- Try using different \ref landmarks algorithms
+- Try using different numbers of landmarks
+- Try to use PCA followed by sketch-map
+- See if you can work out how to draw contour plot showing the free energy as a function of the low-dimensional coordinates.
+
+*/
+
+link: @subpage lugano-5
+
+description: How to perform dimensionality reduction using PLUMED
+
+additional-files: lugano-5
diff --git a/user-doc/tutorials/lugano-5/.solutions/plumed_ex1.dat b/user-doc/tutorials/lugano-5/.solutions/plumed_ex1.dat
new file mode 100644
index 000000000..7ff51f4b1
--- /dev/null
+++ b/user-doc/tutorials/lugano-5/.solutions/plumed_ex1.dat
@@ -0,0 +1,9 @@
+# This reads in the template pdb file and thus allows us to use the @nonhydrogens
+#Â special group later in the input
+MOLINFO STRUCTURE=beta-hairpin.pdb MOLTYPE=protein
+
+# This stores the positions of all the nonhydrogen atoms for later analysis
+cc: COLLECT_FRAMES ATOMS=@nonhydrogens
+
+# This should output the atomic positions for the frames that were collected to a pdb file called traj.pdb
+OUTPUT_ANALYSIS_DATA_TO_PDB USE_OUTPUT_DATA_FROM=cc FILE=traj.pdb
diff --git a/user-doc/tutorials/lugano-5/.solutions/plumed_ex2.dat b/user-doc/tutorials/lugano-5/.solutions/plumed_ex2.dat
new file mode 100644
index 000000000..35180f472
--- /dev/null
+++ b/user-doc/tutorials/lugano-5/.solutions/plumed_ex2.dat
@@ -0,0 +1,42 @@
+# This reads in the template pdb file and thus allows us to use the @nonhydrogens
+#Â special group later in the input
+MOLINFO STRUCTURE=beta-hairpin.pdb MOLTYPE=protein
+
+# The following commands compute all the Ramachandran angles of the protein for you
+r2-phi: TORSION ATOMS=@phi-2
+r2-psi: TORSION ATOMS=@psi-2
+r3-phi: TORSION ATOMS=@phi-3
+r3-psi: TORSION ATOMS=@psi-3
+r4-phi: TORSION ATOMS=@phi-4
+r4-psi: TORSION ATOMS=@psi-4
+r5-phi: TORSION ATOMS=@phi-5
+r5-psi: TORSION ATOMS=@psi-5
+r6-phi: TORSION ATOMS=@phi-6
+r6-psi: TORSION ATOMS=@psi-6
+r7-phi: TORSION ATOMS=@phi-7
+r7-psi: TORSION ATOMS=@psi-7
+r8-phi: TORSION ATOMS=@phi-8
+r8-psi: TORSION ATOMS=@psi-8
+r9-phi: TORSION ATOMS=@phi-9
+r9-psi: TORSION ATOMS=@psi-9
+r10-phi: TORSION ATOMS=@phi-10
+r10-psi: TORSION ATOMS=@psi-10
+r11-phi: TORSION ATOMS=@phi-11
+r11-psi: TORSION ATOMS=@psi-11
+r12-phi: TORSION ATOMS=@phi-12
+r12-psi: TORSION ATOMS=@psi-12
+r13-phi: TORSION ATOMS=@phi-13
+r13-psi: TORSION ATOMS=@psi-13
+r14-phi: TORSION ATOMS=@phi-14
+r14-psi: TORSION ATOMS=@psi-14
+r15-phi: TORSION ATOMS=@phi-15
+r15-psi: TORSION ATOMS=@psi-15
+r16-phi: TORSION ATOMS=@phi-16
+r16-psi: TORSION ATOMS=@psi-16
+
+# This command stores all the Ramachandran angles that were computed
+cc: COLLECT_FRAMES ARG=r2-phi,r2-psi,r3-phi,r3-psi,r4-phi,r4-psi,r5-phi,r5-psi,r6-phi,r6-psi,r7-phi,r7-psi,r8-phi,r8-psi,r9-phi,r9-psi,r10-phi,r10-psi,r11-phi,r11-psi,r12-phi,r12-psi,r13-phi,r13-psi,r14-phi,r14-psi,r15-phi,r15-psi,r16-phi,r16-psi
+
+# This command outputs all the Ramachandran angles that were stored to a file called angles_data
+OUTPUT_ANALYSIS_DATA_TO_COLVAR USE_OUTPUT_DATA_FROM=cc ARG=cc.* FILE=angles_data
+
diff --git a/user-doc/tutorials/lugano-5/.solutions/plumed_ex3.dat b/user-doc/tutorials/lugano-5/.solutions/plumed_ex3.dat
new file mode 100644
index 000000000..0560105dc
--- /dev/null
+++ b/user-doc/tutorials/lugano-5/.solutions/plumed_ex3.dat
@@ -0,0 +1,29 @@
+# This reads in the template pdb file and thus allows us to use the @nonhydrogens
+#Â special group later in the input
+MOLINFO STRUCTURE=beta-hairpin.pdb MOLTYPE=protein
+
+# This stores the positions of all the nonhydrogen atoms for later analysis
+cc: COLLECT_FRAMES ATOMS=@nonhydrogens
+# This diagonalizes the covariance matrix
+pca: PCA USE_OUTPUT_DATA_FROM=cc METRIC=OPTIMAL NLOW_DIM=2
+# This projects each of the trajectory frames onto the low dimensional space that was
+#Â identified by the PCA command
+dat: PROJECT_ALL_ANALYSIS_DATA USE_OUTPUT_DATA_FROM=cc PROJECTION=pca
+
+# This should output the atomic positions for the frames that were collected and analyzed using PCA
+OUTPUT_ANALYSIS_DATA_TO_PDB USE_OUTPUT_DATA_FROM=cc FILE=traj.pdb
+#Â This should output the PCA projections of all the coordinates
+OUTPUT_ANALYSIS_DATA_TO_COLVAR USE_OUTPUT_DATA_FROM=dat ARG=dat.* FILE=pca_data
+
+#Â These next three commands calculate the secondary structure variables. These
+#Â variables measure how much of the structure resembles an alpha helix, an antiparallel beta sheet
+#Â and a parallel beta sheet. Configurations that have different secondary structures should be projected
+# in different parts of the low dimensional space.
+alpha: ALPHARMSD RESIDUES=all
+abeta: ANTIBETARMSD RESIDUES=all STRANDS_CUTOFF=1.0
+pbeta: PARABETARMSD RESIDUES=all STRANDS_CUTOFF=1.0
+
+# These commands collect and output the secondary structure variables so that we can use this information to
+# determine how good our projection of the trajectory data is.
+cc2: COLLECT_FRAMES ARG=alpha,abeta,pbeta
+OUTPUT_ANALYSIS_DATA_TO_COLVAR USE_OUTPUT_DATA_FROM=cc2 ARG=cc2.* FILE=secondary_structure_data
diff --git a/user-doc/tutorials/lugano-5/.solutions/plumed_ex4.dat b/user-doc/tutorials/lugano-5/.solutions/plumed_ex4.dat
new file mode 100644
index 000000000..9f6747095
--- /dev/null
+++ b/user-doc/tutorials/lugano-5/.solutions/plumed_ex4.dat
@@ -0,0 +1,68 @@
+# This reads in the template pdb file and thus allows us to use the @nonhydrogens
+#Â special group later in the input
+MOLINFO STRUCTURE=beta-hairpin.pdb MOLTYPE=protein
+
+# This stores the positions of all the nonhydrogen atoms for later analysis
+cc: COLLECT_FRAMES ATOMS=@nonhydrogens
+# This should output the atomic positions for the frames that were collected and analyzed using MDS
+OUTPUT_ANALYSIS_DATA_TO_PDB USE_OUTPUT_DATA_FROM=cc FILE=traj.pdb
+
+# The following commands compute all the Ramachandran angles of the protein for you
+r2-phi: TORSION ATOMS=@phi-2
+r2-psi: TORSION ATOMS=@psi-2
+r3-phi: TORSION ATOMS=@phi-3
+r3-psi: TORSION ATOMS=@psi-3
+r4-phi: TORSION ATOMS=@phi-4
+r4-psi: TORSION ATOMS=@psi-4
+r5-phi: TORSION ATOMS=@phi-5
+r5-psi: TORSION ATOMS=@psi-5
+r6-phi: TORSION ATOMS=@phi-6
+r6-psi: TORSION ATOMS=@psi-6
+r7-phi: TORSION ATOMS=@phi-7
+r7-psi: TORSION ATOMS=@psi-7
+r8-phi: TORSION ATOMS=@phi-8
+r8-psi: TORSION ATOMS=@psi-8
+r9-phi: TORSION ATOMS=@phi-9
+r9-psi: TORSION ATOMS=@psi-9
+r10-phi: TORSION ATOMS=@phi-10
+r10-psi: TORSION ATOMS=@psi-10
+r11-phi: TORSION ATOMS=@phi-11
+r11-psi: TORSION ATOMS=@psi-11
+r12-phi: TORSION ATOMS=@phi-12
+r12-psi: TORSION ATOMS=@psi-12
+r13-phi: TORSION ATOMS=@phi-13
+r13-psi: TORSION ATOMS=@psi-13
+r14-phi: TORSION ATOMS=@phi-14
+r14-psi: TORSION ATOMS=@psi-14
+r15-phi: TORSION ATOMS=@phi-15
+r15-psi: TORSION ATOMS=@psi-15
+r16-phi: TORSION ATOMS=@phi-16
+r16-psi: TORSION ATOMS=@psi-16
+
+# This command stores all the Ramachandran angles that were computed
+angles: COLLECT_FRAMES ARG=r2-phi,r2-psi,r3-phi,r3-psi,r4-phi,r4-psi,r5-phi,r5-psi,r6-phi,r6-psi,r7-phi,r7-psi,r8-phi,r8-psi,r9-phi,r9-psi,r10-phi,r10-psi,r11-phi,r11-psi,r12-phi,r12-psi,r13-phi,r13-psi,r14-phi,r14-psi,r15-phi,r15-psi,r16-phi,r16-psi
+#Â Lets now compute the matrix of distances between the frames in the space of the Ramachandran angles
+distmat: EUCLIDEAN_DISSIMILARITIES USE_OUTPUT_DATA_FROM=angles METRIC=EUCLIDEAN
+# Now select 500 landmark points to analyze
+fps: LANDMARK_SELECT_FPS USE_OUTPUT_DATA_FROM=distmat NLANDMARKS=500
+# Run MDS on the landmarks
+mds: CLASSICAL_MDS USE_OUTPUT_DATA_FROM=fps NLOW_DIM=2
+# Project the remaining trajectory data
+osample: PROJECT_ALL_ANALYSIS_DATA USE_OUTPUT_DATA_FROM=distmat PROJECTION=mds
+
+# This command outputs all the projections of all the points in the low dimensional space
+OUTPUT_ANALYSIS_DATA_TO_COLVAR USE_OUTPUT_DATA_FROM=osample ARG=osample.* FILE=mds_data
+
+#Â These next three commands calculate the secondary structure variables. These
+#Â variables measure how much of the structure resembles an alpha helix, an antiparallel beta sheet
+#Â and a parallel beta sheet. Configurations that have different secondary structures should be projected
+# in different parts of the low dimensional space.
+alpha: ALPHARMSD RESIDUES=all
+abeta: ANTIBETARMSD RESIDUES=all STRANDS_CUTOFF=1.0
+pbeta: PARABETARMSD RESIDUES=all STRANDS_CUTOFF=1.0
+
+# These commands collect and output the secondary structure variables so that we can use this information to
+# determine how good our projection of the trajectory data is.
+cc2: COLLECT_FRAMES ARG=alpha,abeta,pbeta
+OUTPUT_ANALYSIS_DATA_TO_COLVAR USE_OUTPUT_DATA_FROM=cc2 ARG=cc2.* FILE=secondary_structure_data
+
diff --git a/user-doc/tutorials/lugano-5/.solutions/plumed_ex5.dat b/user-doc/tutorials/lugano-5/.solutions/plumed_ex5.dat
new file mode 100644
index 000000000..b243f464f
--- /dev/null
+++ b/user-doc/tutorials/lugano-5/.solutions/plumed_ex5.dat
@@ -0,0 +1,68 @@
+# This reads in the template pdb file and thus allows us to use the @nonhydrogens
+#Â special group later in the input
+MOLINFO STRUCTURE=beta-hairpin.pdb MOLTYPE=protein
+
+# This stores the positions of all the nonhydrogen atoms for later analysis
+cc: COLLECT_FRAMES ATOMS=@nonhydrogens
+# This should output the atomic positions for the frames that were collected and analyzed using MDS
+OUTPUT_ANALYSIS_DATA_TO_PDB USE_OUTPUT_DATA_FROM=cc FILE=traj.pdb
+
+# The following commands compute all the Ramachandran angles of the protein for you
+r2-phi: TORSION ATOMS=@phi-2
+r2-psi: TORSION ATOMS=@psi-2
+r3-phi: TORSION ATOMS=@phi-3
+r3-psi: TORSION ATOMS=@psi-3
+r4-phi: TORSION ATOMS=@phi-4
+r4-psi: TORSION ATOMS=@psi-4
+r5-phi: TORSION ATOMS=@phi-5
+r5-psi: TORSION ATOMS=@psi-5
+r6-phi: TORSION ATOMS=@phi-6
+r6-psi: TORSION ATOMS=@psi-6
+r7-phi: TORSION ATOMS=@phi-7
+r7-psi: TORSION ATOMS=@psi-7
+r8-phi: TORSION ATOMS=@phi-8
+r8-psi: TORSION ATOMS=@psi-8
+r9-phi: TORSION ATOMS=@phi-9
+r9-psi: TORSION ATOMS=@psi-9
+r10-phi: TORSION ATOMS=@phi-10
+r10-psi: TORSION ATOMS=@psi-10
+r11-phi: TORSION ATOMS=@phi-11
+r11-psi: TORSION ATOMS=@psi-11
+r12-phi: TORSION ATOMS=@phi-12
+r12-psi: TORSION ATOMS=@psi-12
+r13-phi: TORSION ATOMS=@phi-13
+r13-psi: TORSION ATOMS=@psi-13
+r14-phi: TORSION ATOMS=@phi-14
+r14-psi: TORSION ATOMS=@psi-14
+r15-phi: TORSION ATOMS=@phi-15
+r15-psi: TORSION ATOMS=@psi-15
+r16-phi: TORSION ATOMS=@phi-16
+r16-psi: TORSION ATOMS=@psi-16
+
+# This command stores all the Ramachandran angles that were computed
+angles: COLLECT_FRAMES ARG=r2-phi,r2-psi,r3-phi,r3-psi,r4-phi,r4-psi,r5-phi,r5-psi,r6-phi,r6-psi,r7-phi,r7-psi,r8-phi,r8-psi,r9-phi,r9-psi,r10-phi,r10-psi,r11-phi,r11-psi,r12-phi,r12-psi,r13-phi,r13-psi,r14-phi,r14-psi,r15-phi,r15-psi,r16-phi,r16-psi
+#Â Lets now compute the matrix of distances between the frames in the space of the Ramachandran angles
+distmat: EUCLIDEAN_DISSIMILARITIES USE_OUTPUT_DATA_FROM=angles METRIC=EUCLIDEAN
+# Now select 500 landmark points to analyze
+fps: LANDMARK_SELECT_FPS USE_OUTPUT_DATA_FROM=distmat NLANDMARKS=500
+# Run sketch-map on the landmarks
+smap: SKETCH_MAP MATRIX=fps NLOW_DIM=2 HIGH_DIM_FUNCTION={SMAP R_0=6 A=8 B=2} LOW_DIM_FUNCTION={SMAP R_0=6 A=2 B=2} CGTOL=1E-3 CGRID_SIZE=20 FGRID_SIZE=200 ANNEAL_STEPS=0
+# Project the remaining trajectory data
+osample: PROJECT_ALL_ANALYSIS_DATA USE_OUTPUT_DATA_FROM=distmat PROJECTION=smap
+
+# This command outputs all the projections of all the points in the low dimensional space
+OUTPUT_ANALYSIS_DATA_TO_COLVAR USE_OUTPUT_DATA_FROM=osample ARG=osample.* FILE=smap_data
+
+#Â These next three commands calculate the secondary structure variables. These
+#Â variables measure how much of the structure resembles an alpha helix, an antiparallel beta sheet
+#Â and a parallel beta sheet. Configurations that have different secondary structures should be projected
+# in different parts of the low dimensional space.
+alpha: ALPHARMSD RESIDUES=all
+abeta: ANTIBETARMSD RESIDUES=all STRANDS_CUTOFF=1.0
+pbeta: PARABETARMSD RESIDUES=all STRANDS_CUTOFF=1.0
+
+# These commands collect and output the secondary structure variables so that we can use this information to
+# determine how good our projection of the trajectory data is.
+cc2: COLLECT_FRAMES ARG=alpha,abeta,pbeta
+OUTPUT_ANALYSIS_DATA_TO_COLVAR USE_OUTPUT_DATA_FROM=cc2 ARG=cc2.* FILE=secondary_structure_data
+
diff --git a/user-doc/tutorials/lugano-5/beta-hairpin.pdb b/user-doc/tutorials/lugano-5/beta-hairpin.pdb
new file mode 100755
index 000000000..0854bf71b
--- /dev/null
+++ b/user-doc/tutorials/lugano-5/beta-hairpin.pdb
@@ -0,0 +1,257 @@
+ATOM 1 HH31 ACE 1 10.838 8.426 -3.791 1.01 0.00
+ATOM 2 CH3 ACE 1 10.350 8.231 -2.838 12.01 0.00
+ATOM 3 HH32 ACE 1 9.344 8.649 -2.857 1.01 0.00
+ATOM 4 HH33 ACE 1 10.904 8.697 -2.027 1.01 0.00
+ATOM 5 C ACE 1 10.301 6.739 -2.603 12.01 0.00
+ATOM 6 O ACE 1 11.334 6.112 -2.376 16.00 0.00
+ATOM 7 N GLY 2 9.106 6.164 -2.665 14.01 0.00
+ATOM 8 H GLY 2 8.306 6.737 -2.894 1.01 0.00
+ATOM 9 CA GLY 2 8.871 4.740 -2.430 12.01 0.00
+ATOM 10 HA1 GLY 2 9.753 4.160 -2.705 1.01 0.00
+ATOM 11 HA2 GLY 2 8.674 4.583 -1.370 1.01 0.00
+ATOM 12 C GLY 2 7.685 4.198 -3.220 12.01 0.00
+ATOM 13 O GLY 2 7.013 4.930 -3.949 16.00 0.00
+ATOM 14 N GLU 3 7.428 2.902 -3.092 14.01 0.00
+ATOM 15 H GLU 3 7.993 2.369 -2.436 1.01 0.00
+ATOM 16 CA GLU 3 6.215 2.268 -3.604 12.01 0.00
+ATOM 17 HA GLU 3 5.889 2.794 -4.503 1.01 0.00
+ATOM 18 CB GLU 3 6.465 0.806 -4.008 12.01 0.00
+ATOM 19 HB1 GLU 3 6.685 0.202 -3.127 1.01 0.00
+ATOM 20 HB2 GLU 3 5.552 0.431 -4.473 1.01 0.00
+ATOM 21 CG GLU 3 7.629 0.694 -5.003 12.01 0.00
+ATOM 22 HG1 GLU 3 7.622 1.578 -5.645 1.01 0.00
+ATOM 23 HG2 GLU 3 8.574 0.685 -4.456 1.01 0.00
+ATOM 24 CD GLU 3 7.546 -0.540 -5.905 12.01 0.00
+ATOM 25 OE1 GLU 3 7.026 -1.607 -5.513 16.00 0.00
+ATOM 26 OE2 GLU 3 7.969 -0.430 -7.081 16.00 0.00
+ATOM 27 C GLU 3 5.106 2.383 -2.557 12.01 0.00
+ATOM 28 O GLU 3 5.271 1.941 -1.420 16.00 0.00
+ATOM 29 N TRP 4 3.981 2.983 -2.947 14.01 0.00
+ATOM 30 H TRP 4 3.919 3.308 -3.900 1.01 0.00
+ATOM 31 CA TRP 4 2.780 3.125 -2.123 12.01 0.00
+ATOM 32 HA TRP 4 2.990 2.805 -1.101 1.01 0.00
+ATOM 33 CB TRP 4 2.331 4.592 -2.082 12.01 0.00
+ATOM 34 HB1 TRP 4 2.069 4.904 -3.094 1.01 0.00
+ATOM 35 HB2 TRP 4 1.419 4.650 -1.485 1.01 0.00
+ATOM 36 CG TRP 4 3.306 5.592 -1.528 12.01 0.00
+ATOM 37 CD1 TRP 4 4.401 6.062 -2.170 12.01 0.00
+ATOM 38 HD1 TRP 4 4.725 5.752 -3.157 1.01 0.00
+ATOM 39 NE1 TRP 4 5.007 7.040 -1.409 14.01 0.00
+ATOM 40 HE1 TRP 4 5.772 7.624 -1.753 1.01 0.00
+ATOM 41 CE2 TRP 4 4.376 7.203 -0.196 12.01 0.00
+ATOM 42 CZ2 TRP 4 4.625 8.032 0.908 12.01 0.00
+ATOM 43 HZ2 TRP 4 5.471 8.706 0.906 1.01 0.00
+ATOM 44 CH2 TRP 4 3.778 7.953 2.027 12.01 0.00
+ATOM 45 HH2 TRP 4 3.967 8.566 2.899 1.01 0.00
+ATOM 46 CZ3 TRP 4 2.681 7.073 2.012 12.01 0.00
+ATOM 47 HZ3 TRP 4 2.036 7.011 2.882 1.01 0.00
+ATOM 48 CE3 TRP 4 2.428 6.261 0.889 12.01 0.00
+ATOM 49 HE3 TRP 4 1.584 5.587 0.899 1.01 0.00
+ATOM 50 CD2 TRP 4 3.275 6.293 -0.242 12.01 0.00
+ATOM 51 C TRP 4 1.683 2.228 -2.701 12.01 0.00
+ATOM 52 O TRP 4 1.447 2.250 -3.912 16.00 0.00
+ATOM 53 N THR 5 1.031 1.435 -1.852 14.01 0.00
+ATOM 54 H THR 5 1.263 1.488 -0.865 1.01 0.00
+ATOM 55 CA THR 5 0.106 0.361 -2.259 12.01 0.00
+ATOM 56 HA THR 5 -0.248 0.563 -3.269 1.01 0.00
+ATOM 57 CB THR 5 0.810 -1.008 -2.274 12.01 0.00
+ATOM 58 HB THR 5 0.088 -1.771 -2.567 1.01 0.00
+ATOM 59 CG2 THR 5 1.988 -1.075 -3.246 12.01 0.00
+ATOM 60 HG21 THR 5 2.794 -0.416 -2.924 1.01 0.00
+ATOM 61 HG22 THR 5 2.362 -2.098 -3.287 1.01 0.00
+ATOM 62 HG23 THR 5 1.656 -0.782 -4.243 1.01 0.00
+ATOM 63 OG1 THR 5 1.303 -1.328 -0.994 16.00 0.00
+ATOM 64 HG1 THR 5 1.741 -0.543 -0.636 1.01 0.00
+ATOM 65 C THR 5 -1.124 0.288 -1.352 12.01 0.00
+ATOM 66 O THR 5 -1.087 0.767 -0.215 16.00 0.00
+ATOM 67 N TYR 6 -2.215 -0.306 -1.845 14.01 0.00
+ATOM 68 H TYR 6 -2.174 -0.669 -2.792 1.01 0.00
+ATOM 69 CA TYR 6 -3.488 -0.422 -1.121 12.01 0.00
+ATOM 70 HA TYR 6 -3.288 -0.357 -0.052 1.01 0.00
+ATOM 71 CB TYR 6 -4.396 0.758 -1.503 12.01 0.00
+ATOM 72 HB1 TYR 6 -3.866 1.688 -1.299 1.01 0.00
+ATOM 73 HB2 TYR 6 -4.588 0.722 -2.577 1.01 0.00
+ATOM 74 CG TYR 6 -5.719 0.792 -0.757 12.01 0.00
+ATOM 75 CD1 TYR 6 -6.928 0.529 -1.431 12.01 0.00
+ATOM 76 HD1 TYR 6 -6.920 0.316 -2.491 1.01 0.00
+ATOM 77 CE1 TYR 6 -8.147 0.553 -0.726 12.01 0.00
+ATOM 78 HE1 TYR 6 -9.075 0.373 -1.245 1.01 0.00
+ATOM 79 CZ TYR 6 -8.159 0.834 0.657 12.01 0.00
+ATOM 80 OH TYR 6 -9.332 0.850 1.341 16.00 0.00
+ATOM 81 HH TYR 6 -10.061 0.480 0.799 1.01 0.00
+ATOM 82 CE2 TYR 6 -6.952 1.115 1.327 12.01 0.00
+ATOM 83 HE2 TYR 6 -6.968 1.356 2.378 1.01 0.00
+ATOM 84 CD2 TYR 6 -5.737 1.085 0.619 12.01 0.00
+ATOM 85 HD2 TYR 6 -4.812 1.299 1.132 1.01 0.00
+ATOM 86 C TYR 6 -4.211 -1.755 -1.372 12.01 0.00
+ATOM 87 O TYR 6 -4.292 -2.238 -2.507 16.00 0.00
+ATOM 88 N ASP 7 -4.802 -2.322 -0.322 14.01 0.00
+ATOM 89 H ASP 7 -4.675 -1.890 0.590 1.01 0.00
+ATOM 90 CA ASP 7 -5.760 -3.428 -0.401 12.01 0.00
+ATOM 91 HA ASP 7 -6.003 -3.631 -1.442 1.01 0.00
+ATOM 92 CB ASP 7 -5.150 -4.707 0.190 12.01 0.00
+ATOM 93 HB1 ASP 7 -4.314 -5.026 -0.435 1.01 0.00
+ATOM 94 HB2 ASP 7 -4.770 -4.495 1.191 1.01 0.00
+ATOM 95 CG ASP 7 -6.181 -5.836 0.263 12.01 0.00
+ATOM 96 OD1 ASP 7 -6.932 -6.028 -0.727 16.00 0.00
+ATOM 97 OD2 ASP 7 -6.264 -6.491 1.328 16.00 0.00
+ATOM 98 C ASP 7 -7.064 -3.059 0.313 12.01 0.00
+ATOM 99 O ASP 7 -7.071 -2.835 1.520 16.00 0.00
+ATOM 100 N ASP 8 -8.185 -3.050 -0.410 14.01 0.00
+ATOM 101 H ASP 8 -8.140 -3.309 -1.390 1.01 0.00
+ATOM 102 CA ASP 8 -9.503 -2.781 0.169 12.01 0.00
+ATOM 103 HA ASP 8 -9.388 -1.976 0.893 1.01 0.00
+ATOM 104 CB ASP 8 -10.466 -2.292 -0.919 12.01 0.00
+ATOM 105 HB1 ASP 8 -9.927 -1.679 -1.642 1.01 0.00
+ATOM 106 HB2 ASP 8 -10.879 -3.149 -1.455 1.01 0.00
+ATOM 107 CG ASP 8 -11.592 -1.448 -0.318 12.01 0.00
+ATOM 108 OD1 ASP 8 -11.334 -0.323 0.173 16.00 0.00
+ATOM 109 OD2 ASP 8 -12.777 -1.842 -0.390 16.00 0.00
+ATOM 110 C ASP 8 -10.080 -3.992 0.920 12.01 0.00
+ATOM 111 O ASP 8 -10.905 -3.813 1.811 16.00 0.00
+ATOM 112 N ALA 9 -9.603 -5.215 0.646 14.01 0.00
+ATOM 113 H ALA 9 -8.870 -5.316 -0.047 1.01 0.00
+ATOM 114 CA ALA 9 -10.028 -6.417 1.369 12.01 0.00
+ATOM 115 HA ALA 9 -11.118 -6.461 1.333 1.01 0.00
+ATOM 116 CB ALA 9 -9.471 -7.649 0.644 12.01 0.00
+ATOM 117 HB1 ALA 9 -9.669 -7.574 -0.424 1.01 0.00
+ATOM 118 HB2 ALA 9 -8.396 -7.724 0.794 1.01 0.00
+ATOM 119 HB3 ALA 9 -9.933 -8.556 1.031 1.01 0.00
+ATOM 120 C ALA 9 -9.613 -6.387 2.856 12.01 0.00
+ATOM 121 O ALA 9 -10.260 -7.028 3.690 16.00 0.00
+ATOM 122 N THR 10 -8.580 -5.606 3.184 14.01 0.00
+ATOM 123 H THR 10 -8.049 -5.218 2.413 1.01 0.00
+ATOM 124 CA THR 10 -8.100 -5.275 4.540 12.01 0.00
+ATOM 125 HA THR 10 -8.758 -5.729 5.280 1.01 0.00
+ATOM 126 CB THR 10 -6.686 -5.843 4.760 12.01 0.00
+ATOM 127 HB THR 10 -6.307 -5.499 5.722 1.01 0.00
+ATOM 128 CG2 THR 10 -6.669 -7.370 4.772 12.01 0.00
+ATOM 129 HG21 THR 10 -7.033 -7.766 3.825 1.01 0.00
+ATOM 130 HG22 THR 10 -5.650 -7.718 4.946 1.01 0.00
+ATOM 131 HG23 THR 10 -7.303 -7.734 5.579 1.01 0.00
+ATOM 132 OG1 THR 10 -5.811 -5.402 3.745 16.00 0.00
+ATOM 133 HG1 THR 10 -6.031 -5.865 2.911 1.01 0.00
+ATOM 134 C THR 10 -8.115 -3.762 4.824 12.01 0.00
+ATOM 135 O THR 10 -7.553 -3.314 5.825 16.00 0.00
+ATOM 136 N LYS 11 -8.705 -2.965 3.918 14.01 0.00
+ATOM 137 H LYS 11 -9.182 -3.439 3.163 1.01 0.00
+ATOM 138 CA LYS 11 -8.709 -1.485 3.864 12.01 0.00
+ATOM 139 HA LYS 11 -8.792 -1.219 2.813 1.01 0.00
+ATOM 140 CB LYS 11 -9.952 -0.911 4.563 12.01 0.00
+ATOM 141 HB1 LYS 11 -9.930 -1.164 5.625 1.01 0.00
+ATOM 142 HB2 LYS 11 -9.931 0.174 4.464 1.01 0.00
+ATOM 143 CG LYS 11 -11.245 -1.446 3.926 12.01 0.00
+ATOM 144 HG1 LYS 11 -11.168 -1.389 2.840 1.01 0.00
+ATOM 145 HG2 LYS 11 -11.374 -2.491 4.205 1.01 0.00
+ATOM 146 CD LYS 11 -12.482 -0.666 4.382 12.01 0.00
+ATOM 147 HD1 LYS 11 -13.376 -1.240 4.132 1.01 0.00
+ATOM 148 HD2 LYS 11 -12.450 -0.557 5.467 1.01 0.00
+ATOM 149 CE LYS 11 -12.574 0.722 3.734 12.01 0.00
+ATOM 150 HE1 LYS 11 -13.378 1.268 4.233 1.01 0.00
+ATOM 151 HE2 LYS 11 -11.644 1.272 3.900 1.01 0.00
+ATOM 152 NZ LYS 11 -12.883 0.645 2.287 14.01 0.00
+ATOM 153 HZ1 LYS 11 -13.654 0.004 2.124 1.01 0.00
+ATOM 154 HZ2 LYS 11 -13.167 1.551 1.931 1.01 0.00
+ATOM 155 HZ3 LYS 11 -12.102 0.295 1.734 1.01 0.00
+ATOM 156 C LYS 11 -7.392 -0.817 4.285 12.01 0.00
+ATOM 157 O LYS 11 -7.394 0.215 4.958 16.00 0.00
+ATOM 158 N THR 12 -6.261 -1.399 3.895 14.01 0.00
+ATOM 159 H THR 12 -6.345 -2.175 3.245 1.01 0.00
+ATOM 160 CA THR 12 -4.931 -1.073 4.425 12.01 0.00
+ATOM 161 HA THR 12 -5.030 -0.325 5.212 1.01 0.00
+ATOM 162 CB THR 12 -4.318 -2.321 5.081 12.01 0.00
+ATOM 163 HB THR 12 -4.424 -3.180 4.419 1.01 0.00
+ATOM 164 CG2 THR 12 -2.847 -2.164 5.457 12.01 0.00
+ATOM 165 HG21 THR 12 -2.707 -1.267 6.060 1.01 0.00
+ATOM 166 HG22 THR 12 -2.523 -3.040 6.021 1.01 0.00
+ATOM 167 HG23 THR 12 -2.235 -2.102 4.558 1.01 0.00
+ATOM 168 OG1 THR 12 -4.988 -2.569 6.299 16.00 0.00
+ATOM 169 HG1 THR 12 -5.902 -2.852 6.089 1.01 0.00
+ATOM 170 C THR 12 -4.019 -0.487 3.350 12.01 0.00
+ATOM 171 O THR 12 -3.801 -1.099 2.303 16.00 0.00
+ATOM 172 N PHE 13 -3.427 0.677 3.638 14.01 0.00
+ATOM 173 H PHE 13 -3.661 1.127 4.514 1.01 0.00
+ATOM 174 CA PHE 13 -2.294 1.215 2.875 12.01 0.00
+ATOM 175 HA PHE 13 -2.403 0.918 1.833 1.01 0.00
+ATOM 176 CB PHE 13 -2.277 2.752 2.916 12.01 0.00
+ATOM 177 HB1 PHE 13 -2.322 3.089 3.950 1.01 0.00
+ATOM 178 HB2 PHE 13 -1.326 3.098 2.508 1.01 0.00
+ATOM 179 CG PHE 13 -3.389 3.419 2.130 12.01 0.00
+ATOM 180 CD1 PHE 13 -3.225 3.667 0.754 12.01 0.00
+ATOM 181 HD1 PHE 13 -2.308 3.384 0.257 1.01 0.00
+ATOM 182 CE1 PHE 13 -4.259 4.276 0.019 12.01 0.00
+ATOM 183 HE1 PHE 13 -4.136 4.462 -1.038 1.01 0.00
+ATOM 184 CZ PHE 13 -5.459 4.634 0.658 12.01 0.00
+ATOM 185 HZ PHE 13 -6.258 5.089 0.090 1.01 0.00
+ATOM 186 CE2 PHE 13 -5.623 4.393 2.034 12.01 0.00
+ATOM 187 HE2 PHE 13 -6.545 4.669 2.526 1.01 0.00
+ATOM 188 CD2 PHE 13 -4.588 3.788 2.769 12.01 0.00
+ATOM 189 HD2 PHE 13 -4.717 3.606 3.824 1.01 0.00
+ATOM 190 C PHE 13 -0.969 0.634 3.392 12.01 0.00
+ATOM 191 O PHE 13 -0.779 0.504 4.607 16.00 0.00
+ATOM 192 N THR 14 -0.049 0.313 2.479 14.01 0.00
+ATOM 193 H THR 14 -0.279 0.478 1.502 1.01 0.00
+ATOM 194 CA THR 14 1.298 -0.222 2.770 12.01 0.00
+ATOM 195 HA THR 14 1.543 -0.038 3.817 1.01 0.00
+ATOM 196 CB THR 14 1.357 -1.744 2.529 12.01 0.00
+ATOM 197 HB THR 14 1.241 -1.948 1.467 1.01 0.00
+ATOM 198 CG2 THR 14 2.659 -2.383 3.014 12.01 0.00
+ATOM 199 HG21 THR 14 2.818 -2.158 4.068 1.01 0.00
+ATOM 200 HG22 THR 14 2.601 -3.465 2.888 1.01 0.00
+ATOM 201 HG23 THR 14 3.501 -2.015 2.429 1.01 0.00
+ATOM 202 OG1 THR 14 0.314 -2.400 3.218 16.00 0.00
+ATOM 203 HG1 THR 14 -0.499 -2.209 2.738 1.01 0.00
+ATOM 204 C THR 14 2.343 0.494 1.905 12.01 0.00
+ATOM 205 O THR 14 2.086 0.769 0.730 16.00 0.00
+ATOM 206 N VAL 15 3.519 0.798 2.465 14.01 0.00
+ATOM 207 H VAL 15 3.684 0.517 3.423 1.01 0.00
+ATOM 208 CA VAL 15 4.582 1.585 1.804 12.01 0.00
+ATOM 209 HA VAL 15 4.361 1.614 0.740 1.01 0.00
+ATOM 210 CB VAL 15 4.549 3.047 2.304 12.01 0.00
+ATOM 211 HB VAL 15 3.525 3.406 2.189 1.01 0.00
+ATOM 212 CG1 VAL 15 4.924 3.185 3.785 12.01 0.00
+ATOM 213 HG11 VAL 15 4.265 2.574 4.402 1.01 0.00
+ATOM 214 HG12 VAL 15 5.957 2.881 3.952 1.01 0.00
+ATOM 215 HG13 VAL 15 4.809 4.225 4.091 1.01 0.00
+ATOM 216 CG2 VAL 15 5.441 3.985 1.481 12.01 0.00
+ATOM 217 HG21 VAL 15 6.495 3.756 1.632 1.01 0.00
+ATOM 218 HG22 VAL 15 5.193 3.901 0.423 1.01 0.00
+ATOM 219 HG23 VAL 15 5.262 5.015 1.792 1.01 0.00
+ATOM 220 C VAL 15 5.965 0.932 1.946 12.01 0.00
+ATOM 221 O VAL 15 6.221 0.197 2.903 16.00 0.00
+ATOM 222 N THR 16 6.874 1.148 0.990 14.01 0.00
+ATOM 223 H THR 16 6.578 1.668 0.166 1.01 0.00
+ATOM 224 CA THR 16 8.278 0.677 1.034 12.01 0.00
+ATOM 225 HA THR 16 8.619 0.650 2.069 1.01 0.00
+ATOM 226 CB THR 16 8.378 -0.747 0.455 12.01 0.00
+ATOM 227 HB THR 16 8.017 -0.747 -0.574 1.01 0.00
+ATOM 228 CG2 THR 16 9.795 -1.318 0.491 12.01 0.00
+ATOM 229 HG21 THR 16 10.196 -1.249 1.501 1.01 0.00
+ATOM 230 HG22 THR 16 9.773 -2.365 0.189 1.01 0.00
+ATOM 231 HG23 THR 16 10.440 -0.773 -0.197 1.01 0.00
+ATOM 232 OG1 THR 16 7.578 -1.621 1.223 16.00 0.00
+ATOM 233 HG1 THR 16 7.038 -1.062 1.801 1.01 0.00
+ATOM 234 C THR 16 9.196 1.631 0.258 12.01 0.00
+ATOM 235 O THR 16 8.873 2.010 -0.863 16.00 0.00
+ATOM 236 N GLU 17 10.335 2.040 0.828 14.01 0.00
+ATOM 237 H GLU 17 10.591 1.684 1.737 1.01 0.00
+ATOM 238 CA GLU 17 11.230 3.044 0.218 12.01 0.00
+ATOM 239 HA GLU 17 10.603 3.756 -0.319 1.01 0.00
+ATOM 240 CB GLU 17 11.938 3.849 1.329 12.01 0.00
+ATOM 241 HB1 GLU 17 11.185 4.111 2.074 1.01 0.00
+ATOM 242 HB2 GLU 17 12.691 3.230 1.815 1.01 0.00
+ATOM 243 CG GLU 17 12.595 5.147 0.825 12.01 0.00
+ATOM 244 HG1 GLU 17 13.464 4.897 0.214 1.01 0.00
+ATOM 245 HG2 GLU 17 11.880 5.681 0.198 1.01 0.00
+ATOM 246 CD GLU 17 13.017 6.075 1.974 12.01 0.00
+ATOM 247 OE1 GLU 17 12.173 6.391 2.836 16.00 0.00
+ATOM 248 OE2 GLU 17 14.188 6.530 2.024 16.00 0.00
+ATOM 249 C GLU 17 12.202 2.442 -0.821 12.01 0.00
+ATOM 250 O GLU 17 12.613 1.277 -0.723 16.00 0.00
+ATOM 251 N NME 18 12.581 3.245 -1.823 14.01 0.00
+ATOM 252 H NME 18 12.202 4.185 -1.850 1.01 0.00
+ATOM 253 CH3 NME 18 13.549 2.881 -2.853 12.01 0.00
+ATOM 254 HH31 NME 18 13.108 2.162 -3.545 1.01 0.00
+ATOM 255 HH32 NME 18 14.437 2.442 -2.392 1.01 0.00
+ATOM 256 HH33 NME 18 13.850 3.773 -3.405 1.01 0.00
+END
--
GitLab
From 237d81091950c805d3c3b6c32f3e46763e4964dc Mon Sep 17 00:00:00 2001
From: Gareth Tribello <gareth.tribello@gmail.com>
Date: Sat, 13 Jul 2019 13:46:12 +0100
Subject: [PATCH 017/167] Added tutorial on PLUMED + LAMMPS
---
user-doc/spelling_words.dict | 9 +
user-doc/tutorials/aa-lugano-6a.txt | 236 +++
.../lugano-6a/.solutions/plumed_ex1.dat | 18 +
.../lugano-6a/.solutions/plumed_ex3.dat | 12 +
.../lugano-6a/lammps-equilibration.in | 104 ++
.../tutorials/lugano-6a/lammps-production.in | 76 +
user-doc/tutorials/lugano-6a/xdistances.dat | 1510 +++++++++++++++++
7 files changed, 1965 insertions(+)
create mode 100644 user-doc/tutorials/aa-lugano-6a.txt
create mode 100644 user-doc/tutorials/lugano-6a/.solutions/plumed_ex1.dat
create mode 100644 user-doc/tutorials/lugano-6a/.solutions/plumed_ex3.dat
create mode 100644 user-doc/tutorials/lugano-6a/lammps-equilibration.in
create mode 100644 user-doc/tutorials/lugano-6a/lammps-production.in
create mode 100644 user-doc/tutorials/lugano-6a/xdistances.dat
diff --git a/user-doc/spelling_words.dict b/user-doc/spelling_words.dict
index 2e019f0af..a78f0e29c 100644
--- a/user-doc/spelling_words.dict
+++ b/user-doc/spelling_words.dict
@@ -936,3 +936,12 @@ diagonalize
diagonalized
diagonalization
vmdrc
+lammps
+equilibration
+xdistances
+homebrew
+ffmpeg
+gsl
+lmp
+equilibrating
+equilibrates
diff --git a/user-doc/tutorials/aa-lugano-6a.txt b/user-doc/tutorials/aa-lugano-6a.txt
new file mode 100644
index 000000000..282c1f86f
--- /dev/null
+++ b/user-doc/tutorials/aa-lugano-6a.txt
@@ -0,0 +1,236 @@
+/**
+\page lugano-6a Lugano tutorial: Using PLUMED with LAMMPS
+
+\section lugano-6a-aim Aims
+
+In this tutorial I will show you how you can use PLUMED to perform a simulation in which a mixture of
+Lennard Jones particles are forced to separate and mix. You then will be encouraged to investigate
+how the work done during this process depends on the simulation parameters or the parameters that are
+used for the enhanced sampled algorithm.
+
+\section lugano-6a-lo Objectives
+
+Once this tutorial is completed students will
+
+- Know how to compile LAMMPS together with PLUMED
+- Have used PLUMED coupled with LAMMPS to perform an investigation of their own design
+
+\section lugano-6a-resources Resources
+
+The \tarball{lugano-4} for this project contains the following files:
+
+- lammps-equilibration.in : The input for LAMMPS that we will use for our setup and equilibration steps of our investigation
+- lammps-production.in : The input for LAMMPS that will be used for the production steps of our investigation
+- xdistances.dat : A PLUMED file that defines the collective variables that we will use in the investigation. We will include this file in the PLUMED input files we write for this tutorial.
+
+This tutorial has been tested on v2.5 but it should also work with other versions of PLUMED.
+
+Also notice that the `.solutions` direction of the tarball contains correct input files for the exercises.
+Please only look at these files once you have tried to solve the problems yourself. Similarly the tutorial
+below contains questions for you to answer that are shown in bold. You can reveal the answers to these questions
+by clicking on links within the tutorial but you should obviously try to answer things yourself before reading these
+answers.
+
+\section lugano-6a-intro Introduction
+
+This tutorial is somewhat different to the others that you have done. The tutorial will show you how to run a simulation on a binary Lennard Jones system using PLUMED and
+LAMMPS. In this simulation the two types of atoms will be forced to separate and mix. You will then be encouraged to design your investigation to further investigate this phenomenon
+by means of simulation. There are a variety of different things you can investigate. You could investigate how the work done to separate the two components depends on the parameters of
+the Lennard Jones model or temperature, you could investigate whether you can reduce the amount of hysteresis that is observed with the current simulation parameters. You may even decide
+that the method proposed is not a particularly good way to investigate the phenomenon of phase separation and propose a different method for simulating the process.
+
+\section lugano-6a-exercises Exercises
+
+\subsection lugano-6a-installation Installing LAMMPS with PLUMED
+
+You can get a copy of LAMMPS from this website:
+
+https://lammps.sandia.gov/download.html
+
+In preparing the material for this exercises I downloaded the latest stable release C++ source. You can try to download the pre-built executables. I did
+not do this, however, as I have a Mac and have broken many things on it in the past by using homebrew. I therefore am, as a rule, distrustful of homebrew.
+I thus instead made a directory called:
+
+\verbatim
+/Users/gareth/Plumed-tutorial/LAMMPS
+\endverbatim
+
+On my directory, I copied the downloaded LAMMPS tar ball into this directory and extracted it from the tar ball using the command:
+
+\verbatim
+tar -xvf lammps-5Jun19.tar
+\endverbatim
+
+Once this operation was completed I found that when I ls the LAMMPS directory I created I have the following files:
+
+\verbatim
+lammps-5Jun19 lammps-5Jun19.tar
+\endverbatim
+
+Before building LAMMPS I rebuilt a version of PLUMED to link with LAMMPS. I did this using the following commands:
+
+\verbatim
+./configure --enable-modules=all --prefix=/Users/gareth/Plumed-tutorial/LAMMPS
+make
+make install
+\endverbatim
+
+I set the --prefix flag here to the directory I created to hold my compiled version of LAMMPS here rather than using the default in order to be able to control exactly what version of PLUMED I was linking
+LAMMPS with. Setting the prefix in this way ensures that once the above three commands have been run the contents of the LAMMPS directory I created in the first step are as follows:
+
+\verbatim
+bin include lammps-5Jun19 lammps-5Jun19.tar lib
+\endverbatim
+
+To build LAMMPS we now issue the following commands:
+
+\verbatim
+cd lammps-5Jun19
+mkdir build
+cd build
+export PKG_CONFIG_PATH=$PKG_CONFIG_PATH:/Users/gareth/Plumed-tutorial/LAMMPS/lib/pkgconfig
+cmake -D PKG_MANYBODY=yes -D PKG_KSPACE=yes -D PKG_MOLECULE=yes -D PKG_RIGID=yes -D PKG_USER-PLUMED=yes ../cmake
+\endverbatim
+
+LAMMPS requires cmake, ffmpeg, gsl and xdrfile, which for some reason were not installed on my computer. I therefore installed these packages using the commands:
+
+\verbatim
+sudo port install cmake
+sudo port install ffmpeg
+sudo port install gsl
+sudo port install xdrfile
+\endverbatim
+
+Finally now that cmake was installed I could build LAMMPS using the command:
+
+\verbatim
+make
+\endverbatim
+
+This generates an executable called lmp in the build directory, which is used for the remainder of the exercises in this tutorial.
+
+\subsection lugano-6a-setup-equilibration Setting up the simulation and equilibrating
+
+Having compiled LAMMPS we can now run a simulation with LAMMPS. If we take the input lammps-equilibration.in that we downloaded from the tarball we can run this simulation using the following commands:
+
+\verbatim
+touch plumed.dat
+/Users/gareth/Plumed-tutorial/LAMMPS/lammps-5Jun19/build/lmp < lammps-equil.in
+\endverbatim
+
+(In the second command here you obviously need to specify the location where you compiled LAMMPS instead of the location where I compiled LAMMPS).
+
+As you can see if you visualize the trajectory output.xyz that is generated by this simulation this input creates an initial configuration containing 1000 atoms.
+There are 500 Ar atoms and 500 Ne atoms and in the initial configuration all the Ne atoms are placed in one half of the simulation box while the Ar atoms are placed
+in the other half of the box. During the simulation you have just run you should observe that these two types of atom mix together as the system equilibrates. We are now
+going to run this simulation again but we will now use PLUMED to monitor the extent how the system comes to equilibrium. In particular, we are going to use a filled in
+version of the following input file to monitor the energy and the cell parameters over the course of the simulation:
+
+\plumedfile
+# Specify that we are in natural units
+UNITS NATURAL
+
+# Retrieve the value of the potential energy
+ee: ENERGY
+#Â Retrieve the 3 cell vectors
+cell: CELL
+# Compute the square moduli of three cell vectors
+aaa2: COMBINE ARG=cell.ax,cell.ay,cell.az POWERS=2,2,2 PERIODIC=NO
+bbb2: COMBINE ARG=cell.bx,cell.by,cell.bz POWERS=2,2,2 PERIODIC=NO
+ccc2: COMBINE ARG=cell.cx,cell.cy,cell.cz POWERS=2,2,2 PERIODIC=NO
+# Compute the moduli of the three cell vectors
+aaa: __FILL__
+bbb: __FILL__
+ccc: __FILL__
+
+# Print the energy and the moduli of the three cell vectors
+PRINT ARG=ee,aaa,bbb,ccc FILE=colvar STRIDE=10
+\endplumedfile
+
+Rerun the equilibration calculation that you just performed but with a plumed.dat file that now contains a filled-in version of the above input. You should observe that the
+energy and cell lengths that are output to the colvar file initially change substantially, which is normal as we are running in the NPT ensemble. After a while, however, these
+quantities equilibrate and then simply fluctuate around some fixed value.
+
+\subsection lugano-6a-production Simulating phase separation
+
+Having equilibrated our system lets now simulate phase separation. What we are going to do is force the Ne atoms to be in a different part of the simulation cell from the Ar atoms.
+We will thus force the system to be a un-mixed, two phase system from being a mixed, single-phase system. In other words, we are going to force the system to go back to a configuration
+much like the one that we started our simulation from. Before we get on to running the simulation, however, we are going to need to copy a few pieces to the directory. In particular, we
+need the following files:
+
+- We need to start our simulation from the equilibrated configuration that we arrived in at the end of the simulation run that we have just performed. We can start in this why by copying
+ the lammps restart file that was output from that simulation: lj.equilibration.restart.100000
+
+- We need the lammps input file called lammps-production.in that we obtained from the tarball that we downloaded at the beginning of the exercise
+
+- We need the PLUMED file called xdistances.dat that we downloaded from the tar ball. This file defines one virtual atom and three collective variables and looks something like the following:
+
+\plumedfile
+origin: FIXEDATOM AT=0,0,0
+
+dx: XDISTANCES ...
+ ATOMS1=1,origin
+ ATOMS2=2,origin
+ BETWEEN={GAUSSIAN LOWER=0 UPPER=5.4373815 SMEAR=0.1}
+...
+
+da: XDISTANCES ...
+ ATOMS1=1,origin
+ ATOMS2=2,origin
+ ATOMS3=3,origin
+ ATOMS4=4,origin
+ BETWEEN1={GAUSSIAN LOWER=0 UPPER=5.4373815 SMEAR=0.1 LABEL=left}
+ BETWEEN2={GAUSSIAN LOWER=-5.4373815 UPPER=0 SMEAR=0.1 LABEL=right}
+...
+\endplumedfile
+
+(In the actual file there are 500 ATOMS keywords in the first XDISTANCES command and 1000 ATOMS keywords in the second XDISTANCES command, however, which is why I have not shown the whole file.)
+
+These XDISTANCES commands compute the x-component of the vector connecting the pair of specified atom. The BETWEEN keywords then specify that we want to calculate how many of these x-components
+are between a particular lower and upper bound. In this particular case, the FIXEDATOM is placed at the origin (center) of the simulation cell and the CVs monitor how many of the x-components of
+the vector connecting the origin and each atom are positive and how many are negative. We thus divide the box into equally sized regions and count how many atoms are in each of these regions.
+To this correctly, however, you have to ensure that the parameters for the BETWEEN keywords are set correctly. Wherever you see 5.4373815 in the input file you need to replace this value by
+half the simulation box length that you will use for these production calculations. You can get the simulation box for the initial configuration (the final configuration from the
+equilibration simulation) from the colvar file that was output from your equilibration simulation. You simply need to look at the value that this quantity took in the last line of the colvar file.
+This quantity will stay fixed throughout your simulation as in this production run we are going to use the NVT ensemble.
+
+With these modifications in place lets now look at the PLUMED input file we are going to use for this calculation:
+
+\plumedfile
+UNITS NATURAL
+# Include the file that defines our collective variable
+INCLUDE FILE=__FILL__
+
+# Add a restraint that ensures that the number of atoms in the left part of the box stays the same as the number of atoms
+# in the right part of the box
+ccc: CUSTOM ARG=__FILL__ FUNC=x-y PERIODIC=NO
+RESTRAINT ARG=ccc AT=0.0 KAPPA=10
+
+# Add a moving restraint that forces the Ar atoms (1-500) to separate from the Ne atoms and to then mix again with the Ne atoms
+res: MOVINGRESTRAINT ARG=__FILL__ AT0=230 AT1=450 AT2=230 KAPPA0=100 STEP0=0 STEP1=50000 STEP2=100000
+PRINT ARG=da.*,dx.between,res.* FILE=colvar STRIDE=10
+\endplumedfile
+
+Fill in the blanks in the input above and then try to run the simulation. You should see as the simulation progresses the Ne and Ar atoms un-mix into two separate phases. They then remix
+and by the end of the simulation there is only one phase once more.
+
+\section lugano-6a-conclusions Conclusions
+
+This tutorial has shown you how you can run a simulation in which an interesting physical phenomenon is forced to occur. The phenomenon in question is phase separation - the simulation was
+started from a mixed phase of Ar and Ne. These two chemical components were then forced to separate during the simulation and a two phase system was formed with all the Ne atoms in one
+part of the simulation box and all the Ar atoms in the other part of the box. Your task is now to investigate this phenomenon further. Some questions you might want to ask yourself as you
+design your investigation are the following:
+
+- How do you get a quantitative estimate of the energetic cost for performing the phase separation reaction?
+- How does this energetic cost depend on the simulation parameters e.g. ratio of Ar/Ne, temperature, pressure?
+- How does this energetic cost depend on the ratio of force field parameters?
+- Is the method that you were taught in this tutorial the best method for studying this process? What other methods might we use to investigate phase separation?
+
+
+*/
+
+link: @subpage lugano-6a
+
+description: An exercise on running PLUMED with LAMMPS
+
+additional-files: lugano-6a
diff --git a/user-doc/tutorials/lugano-6a/.solutions/plumed_ex1.dat b/user-doc/tutorials/lugano-6a/.solutions/plumed_ex1.dat
new file mode 100644
index 000000000..59f00b302
--- /dev/null
+++ b/user-doc/tutorials/lugano-6a/.solutions/plumed_ex1.dat
@@ -0,0 +1,18 @@
+# Specify that we are in natural units
+UNITS NATURAL
+
+# Retrieve the value of the potential energy
+ee: ENERGY
+#Â Retrieve the 3 cell vectors
+cell: CELL
+# Compute the square moduli of three cell vectors
+aaa2: COMBINE ARG=cell.ax,cell.ay,cell.az POWERS=2,2,2 PERIODIC=NO
+bbb2: COMBINE ARG=cell.bx,cell.by,cell.bz POWERS=2,2,2 PERIODIC=NO
+ccc2: COMBINE ARG=cell.cx,cell.cy,cell.cz POWERS=2,2,2 PERIODIC=NO
+# Compute the moduli of the three cell vectors
+aaa: CUSTOM ARG=aaa2 FUNC=sqrt(x) PERIODIC=NO
+bbb: CUSTOM ARG=bbb2 FUNC=sqrt(x) PERIODIC=NO
+ccc: CUSTOM ARG=ccc2 FUNC=sqrt(x) PERIODIC=NO
+
+# Print the energy and the moduli of the three cell vectors
+PRINT ARG=ee,aaa,bbb,ccc FILE=colvar STRIDE=10
diff --git a/user-doc/tutorials/lugano-6a/.solutions/plumed_ex3.dat b/user-doc/tutorials/lugano-6a/.solutions/plumed_ex3.dat
new file mode 100644
index 000000000..8b10e6e9e
--- /dev/null
+++ b/user-doc/tutorials/lugano-6a/.solutions/plumed_ex3.dat
@@ -0,0 +1,12 @@
+UNITS NATURAL
+# Include the file that defines our collective variable
+INCLUDE FILE=xdistances.dat
+
+# Add a restraint that ensures that the number of atoms in the left part of the box stays the same as the number of atoms
+# in the right part of the box
+ccc: CUSTOM ARG=da.right,da.left FUNC=x-y PERIODIC=NO
+RESTRAINT ARG=ccc AT=0.0 KAPPA=10
+
+# Add a moving restraint that forces the Ar atoms (1-500) to separate from the Ne atoms and to then mix again with the Ne atoms
+res: MOVINGRESTRAINT ARG=dx.between AT0=230 AT1=450 AT2=230 KAPPA0=100 STEP0=0 STEP1=50000 STEP2=100000
+PRINT ARG=da.*,dx.between,res.* FILE=colvar STRIDE=10
diff --git a/user-doc/tutorials/lugano-6a/lammps-equilibration.in b/user-doc/tutorials/lugano-6a/lammps-equilibration.in
new file mode 100644
index 000000000..a11910b25
--- /dev/null
+++ b/user-doc/tutorials/lugano-6a/lammps-equilibration.in
@@ -0,0 +1,104 @@
+#
+# define units
+#
+units lj
+
+#
+# specify periodic boundary conditions
+#
+boundary p p p
+
+#
+# define atom_style
+# full covers everything
+#
+atom_style full
+
+#
+# Setup the simulatioon box
+#
+variable blen equal 12.5
+region boxid block 0.0 ${blen} 0.0 ${blen} 0.0 ${blen}
+create_box 2 boxid
+
+#
+# Split the simulation into two regions
+#
+variable half_x equal ${blen}/2.0
+region boxa block 0.0 ${half_x} 0.0 ${blen} 0.0 ${blen}
+region boxb block ${half_x} ${blen} 0.0 ${blen} 0.0 ${blen}
+
+#
+# specify initial positions of atoms
+# sc = simple cubic
+# 0.5 = density in lj units
+#
+lattice sc 0.50
+# place atoms of type 1 in boxa
+# place atoms of type 2 in boxb
+create_atoms 1 region boxa
+create_atoms 2 region boxb
+
+#
+# define mass
+#
+# mass of atom type 1
+mass 1 1.0
+mass 2 1.0
+
+#
+# specify initial velocity of atoms
+# group = all
+# reduced temperature is T = 1.0 = lj-eps/kb
+# seed for random number generator
+# distribution is gaussian (e.g. Maxwell-Boltzmann)
+#
+velocity all create 1.0 87287 dist gaussian
+
+#
+# specify interaction potential
+# pairwise interaction via the Lennard-Jones potential with a cut-off at 2.5 lj-sigma
+#
+pair_style lj/cut 2.5
+# specify parameters between atoms of type 1 with an atom of type 1
+# epsilon = 1.0, sigma = 1.0, cutoff = 2.5
+pair_coeff 1 1 1.0 1.0 2.5
+pair_coeff 2 2 1.2 0.9 2.5
+
+#
+# specify parameters for neighbor list
+# rnbr = rcut + 0.3
+#
+neighbor 0.3 bin
+
+#
+# Specify timestep
+#
+timestep 0.001
+
+#
+# Write thermodynamic parameters to log
+#
+thermo_style custom step pe ke etotal temp press density
+thermo 1000
+thermo_modify norm no
+
+#
+# Setup plumed and that we are going to run npt equilibration
+#
+fix 1 all plumed plumedfile plumed.dat outfile p.log
+fix 2 all npt temp 1.0 1.0 0.1 iso 0.0 0.0 0.4
+
+#
+# save trajectory and restart file
+# dumpid = 1
+# filename = output.xyz
+#
+dump 1 all xyz 1000 output.xyz
+dump_modify 1 element Ar Ne
+restart 100000 lj.equilibration.restart
+
+#
+# Run 5000000 of equilibration
+#
+run 100000
diff --git a/user-doc/tutorials/lugano-6a/lammps-production.in b/user-doc/tutorials/lugano-6a/lammps-production.in
new file mode 100644
index 000000000..d6894fff3
--- /dev/null
+++ b/user-doc/tutorials/lugano-6a/lammps-production.in
@@ -0,0 +1,76 @@
+#
+# define units
+#
+units lj
+
+#
+# specify periodic boundary conditions
+#
+boundary p p p
+
+#
+# define atom_style
+# full covers everything
+#
+atom_style full
+
+#
+# Read the restart file and restart the counter on timesteps
+#
+read_restart lj.equilibration.restart.100000
+reset_timestep 0
+
+#
+# define mass
+#
+# mass of atom type 1
+mass 1 1.0
+mass 2 1.0
+
+#
+# specify interaction potential
+# pairwise interaction via the Lennard-Jones potential with a cut-off at 2.5 lj-sigma
+#
+pair_style lj/cut 2.5
+# specify parameters between atoms of type 1 with an atom of type 1
+# epsilon = 1.0, sigma = 1.0, cutoff = 2.5
+pair_coeff 1 1 1.0 1.0 2.5
+pair_coeff 2 2 1.2 0.9 2.5
+
+#
+# specify parameters for neighbor list
+# rnbr = rcut + 0.3
+#
+neighbor 0.3 bin
+
+#
+# Specify timestep
+#
+timestep 0.001
+
+#
+# Write thermodynamic parameters to log
+#
+thermo_style custom step pe ke etotal temp press density
+thermo 1000
+thermo_modify norm no
+
+#
+# Setup plumed and that we are going to run npt equilibration
+#
+fix 1 all plumed plumedfile plumed.dat outfile p.log
+fix 2 all nvt temp 1.0 1.0 0.1
+
+#
+# save trajectory and restart file
+# dumpid = 1
+# filename = output.xyz
+#
+dump 1 all xyz 1000 output.xyz
+dump_modify 1 element Ar Ne
+restart 100000 lj.prod.restart
+
+#
+# Run 5000000 of equilibration
+#
+run 100000
diff --git a/user-doc/tutorials/lugano-6a/xdistances.dat b/user-doc/tutorials/lugano-6a/xdistances.dat
new file mode 100644
index 000000000..385269e1b
--- /dev/null
+++ b/user-doc/tutorials/lugano-6a/xdistances.dat
@@ -0,0 +1,1510 @@
+origin: FIXEDATOM AT=0,0,0
+
+dx: XDISTANCES ...
+ATOMS1=1,origin
+ATOMS2=2,origin
+ATOMS3=3,origin
+ATOMS4=4,origin
+ATOMS5=5,origin
+ATOMS6=6,origin
+ATOMS7=7,origin
+ATOMS8=8,origin
+ATOMS9=9,origin
+ATOMS10=10,origin
+ATOMS11=11,origin
+ATOMS12=12,origin
+ATOMS13=13,origin
+ATOMS14=14,origin
+ATOMS15=15,origin
+ATOMS16=16,origin
+ATOMS17=17,origin
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+ATOMS20=20,origin
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+ATOMS24=24,origin
+ATOMS25=25,origin
+ATOMS26=26,origin
+ATOMS27=27,origin
+ATOMS28=28,origin
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+ATOMS30=30,origin
+ATOMS31=31,origin
+ATOMS32=32,origin
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+BETWEEN={GAUSSIAN LOWER=0 UPPER=5.4373815 SMEAR=0.1}
+...
+
+da: XDISTANCES ...
+ATOMS1=1,origin
+ATOMS2=2,origin
+ATOMS3=3,origin
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+ATOMS772=772,origin
+ATOMS773=773,origin
+ATOMS774=774,origin
+ATOMS775=775,origin
+ATOMS776=776,origin
+ATOMS777=777,origin
+ATOMS778=778,origin
+ATOMS779=779,origin
+ATOMS780=780,origin
+ATOMS781=781,origin
+ATOMS782=782,origin
+ATOMS783=783,origin
+ATOMS784=784,origin
+ATOMS785=785,origin
+ATOMS786=786,origin
+ATOMS787=787,origin
+ATOMS788=788,origin
+ATOMS789=789,origin
+ATOMS790=790,origin
+ATOMS791=791,origin
+ATOMS792=792,origin
+ATOMS793=793,origin
+ATOMS794=794,origin
+ATOMS795=795,origin
+ATOMS796=796,origin
+ATOMS797=797,origin
+ATOMS798=798,origin
+ATOMS799=799,origin
+ATOMS800=800,origin
+ATOMS801=801,origin
+ATOMS802=802,origin
+ATOMS803=803,origin
+ATOMS804=804,origin
+ATOMS805=805,origin
+ATOMS806=806,origin
+ATOMS807=807,origin
+ATOMS808=808,origin
+ATOMS809=809,origin
+ATOMS810=810,origin
+ATOMS811=811,origin
+ATOMS812=812,origin
+ATOMS813=813,origin
+ATOMS814=814,origin
+ATOMS815=815,origin
+ATOMS816=816,origin
+ATOMS817=817,origin
+ATOMS818=818,origin
+ATOMS819=819,origin
+ATOMS820=820,origin
+ATOMS821=821,origin
+ATOMS822=822,origin
+ATOMS823=823,origin
+ATOMS824=824,origin
+ATOMS825=825,origin
+ATOMS826=826,origin
+ATOMS827=827,origin
+ATOMS828=828,origin
+ATOMS829=829,origin
+ATOMS830=830,origin
+ATOMS831=831,origin
+ATOMS832=832,origin
+ATOMS833=833,origin
+ATOMS834=834,origin
+ATOMS835=835,origin
+ATOMS836=836,origin
+ATOMS837=837,origin
+ATOMS838=838,origin
+ATOMS839=839,origin
+ATOMS840=840,origin
+ATOMS841=841,origin
+ATOMS842=842,origin
+ATOMS843=843,origin
+ATOMS844=844,origin
+ATOMS845=845,origin
+ATOMS846=846,origin
+ATOMS847=847,origin
+ATOMS848=848,origin
+ATOMS849=849,origin
+ATOMS850=850,origin
+ATOMS851=851,origin
+ATOMS852=852,origin
+ATOMS853=853,origin
+ATOMS854=854,origin
+ATOMS855=855,origin
+ATOMS856=856,origin
+ATOMS857=857,origin
+ATOMS858=858,origin
+ATOMS859=859,origin
+ATOMS860=860,origin
+ATOMS861=861,origin
+ATOMS862=862,origin
+ATOMS863=863,origin
+ATOMS864=864,origin
+ATOMS865=865,origin
+ATOMS866=866,origin
+ATOMS867=867,origin
+ATOMS868=868,origin
+ATOMS869=869,origin
+ATOMS870=870,origin
+ATOMS871=871,origin
+ATOMS872=872,origin
+ATOMS873=873,origin
+ATOMS874=874,origin
+ATOMS875=875,origin
+ATOMS876=876,origin
+ATOMS877=877,origin
+ATOMS878=878,origin
+ATOMS879=879,origin
+ATOMS880=880,origin
+ATOMS881=881,origin
+ATOMS882=882,origin
+ATOMS883=883,origin
+ATOMS884=884,origin
+ATOMS885=885,origin
+ATOMS886=886,origin
+ATOMS887=887,origin
+ATOMS888=888,origin
+ATOMS889=889,origin
+ATOMS890=890,origin
+ATOMS891=891,origin
+ATOMS892=892,origin
+ATOMS893=893,origin
+ATOMS894=894,origin
+ATOMS895=895,origin
+ATOMS896=896,origin
+ATOMS897=897,origin
+ATOMS898=898,origin
+ATOMS899=899,origin
+ATOMS900=900,origin
+ATOMS901=901,origin
+ATOMS902=902,origin
+ATOMS903=903,origin
+ATOMS904=904,origin
+ATOMS905=905,origin
+ATOMS906=906,origin
+ATOMS907=907,origin
+ATOMS908=908,origin
+ATOMS909=909,origin
+ATOMS910=910,origin
+ATOMS911=911,origin
+ATOMS912=912,origin
+ATOMS913=913,origin
+ATOMS914=914,origin
+ATOMS915=915,origin
+ATOMS916=916,origin
+ATOMS917=917,origin
+ATOMS918=918,origin
+ATOMS919=919,origin
+ATOMS920=920,origin
+ATOMS921=921,origin
+ATOMS922=922,origin
+ATOMS923=923,origin
+ATOMS924=924,origin
+ATOMS925=925,origin
+ATOMS926=926,origin
+ATOMS927=927,origin
+ATOMS928=928,origin
+ATOMS929=929,origin
+ATOMS930=930,origin
+ATOMS931=931,origin
+ATOMS932=932,origin
+ATOMS933=933,origin
+ATOMS934=934,origin
+ATOMS935=935,origin
+ATOMS936=936,origin
+ATOMS937=937,origin
+ATOMS938=938,origin
+ATOMS939=939,origin
+ATOMS940=940,origin
+ATOMS941=941,origin
+ATOMS942=942,origin
+ATOMS943=943,origin
+ATOMS944=944,origin
+ATOMS945=945,origin
+ATOMS946=946,origin
+ATOMS947=947,origin
+ATOMS948=948,origin
+ATOMS949=949,origin
+ATOMS950=950,origin
+ATOMS951=951,origin
+ATOMS952=952,origin
+ATOMS953=953,origin
+ATOMS954=954,origin
+ATOMS955=955,origin
+ATOMS956=956,origin
+ATOMS957=957,origin
+ATOMS958=958,origin
+ATOMS959=959,origin
+ATOMS960=960,origin
+ATOMS961=961,origin
+ATOMS962=962,origin
+ATOMS963=963,origin
+ATOMS964=964,origin
+ATOMS965=965,origin
+ATOMS966=966,origin
+ATOMS967=967,origin
+ATOMS968=968,origin
+ATOMS969=969,origin
+ATOMS970=970,origin
+ATOMS971=971,origin
+ATOMS972=972,origin
+ATOMS973=973,origin
+ATOMS974=974,origin
+ATOMS975=975,origin
+ATOMS976=976,origin
+ATOMS977=977,origin
+ATOMS978=978,origin
+ATOMS979=979,origin
+ATOMS980=980,origin
+ATOMS981=981,origin
+ATOMS982=982,origin
+ATOMS983=983,origin
+ATOMS984=984,origin
+ATOMS985=985,origin
+ATOMS986=986,origin
+ATOMS987=987,origin
+ATOMS988=988,origin
+ATOMS989=989,origin
+ATOMS990=990,origin
+ATOMS991=991,origin
+ATOMS992=992,origin
+ATOMS993=993,origin
+ATOMS994=994,origin
+ATOMS995=995,origin
+ATOMS996=996,origin
+ATOMS997=997,origin
+ATOMS998=998,origin
+ATOMS999=999,origin
+ATOMS1000=1000,origin
+BETWEEN1={GAUSSIAN LOWER=0 UPPER=5.4373815 SMEAR=0.1 LABEL=left}
+BETWEEN2={GAUSSIAN LOWER=-5.4373815 UPPER=0 SMEAR=0.1 LABEL=right}
+...
--
GitLab
From 183470d69d45e785b11acf8a44e3d6b8a9d5862e Mon Sep 17 00:00:00 2001
From: Giovanni Bussi <giovanni.bussi@gmail.com>
Date: Sat, 13 Jul 2019 10:59:31 -0600
Subject: [PATCH 018/167] added openmp to conda build
---
conda/plumed/meta.yaml | 4 ++++
1 file changed, 4 insertions(+)
diff --git a/conda/plumed/meta.yaml b/conda/plumed/meta.yaml
index d565eec27..8c4e8595b 100644
--- a/conda/plumed/meta.yaml
+++ b/conda/plumed/meta.yaml
@@ -20,14 +20,18 @@ requirements:
build:
- {{ compiler('c') }}
- {{ compiler('cxx') }}
+ - llvm-openmp # [osx]
# xxd is provided by package vim and used during build
- vim # [linux]
host:
- gsl
- libblas
- liblapack
+ - llvm-openmp # [osx]
- xdrfile
- zlib
+ run:
+ - llvm-openmp # [osx]
test:
commands:
--
GitLab
From 6a281adefb9e7d447501f5c5bfeae3f325ab8232 Mon Sep 17 00:00:00 2001
From: Gareth Tribello <gareth.tribello@gmail.com>
Date: Mon, 15 Jul 2019 13:53:28 +0100
Subject: [PATCH 019/167] Fixed bug that appears if you try to use read in
weights for dimensionality reduction
---
src/analysis/ReadAnalysisFrames.cpp | 3 ++-
1 file changed, 2 insertions(+), 1 deletion(-)
diff --git a/src/analysis/ReadAnalysisFrames.cpp b/src/analysis/ReadAnalysisFrames.cpp
index 778fd1ebc..4e4995a92 100644
--- a/src/analysis/ReadAnalysisFrames.cpp
+++ b/src/analysis/ReadAnalysisFrames.cpp
@@ -81,7 +81,8 @@ ReadAnalysisFrames::ReadAnalysisFrames( const ActionOptions& ao ):
if( wwstr.size()>0 ) {
log.printf("\n");
wham_pointer = dynamic_cast<bias::ReweightBase*>( weight_vals[0]->getPntrToAction() );
- if( !wham_pointer->buildsWeightStore() ) wham_pointer = NULL;
+ if( !wham_pointer ) wham_pointer = NULL;
+ else if( !wham_pointer->buildsWeightStore() ) wham_pointer = NULL;
if( wham_pointer && weight_vals.size()!=1 ) error("can only extract weights from one wham object");
} else log.printf(" weights are all equal to one\n");
requestArguments( arg );
--
GitLab
From a81cd88adaf1ea71ecf7f6f74b1a837d6b540610 Mon Sep 17 00:00:00 2001
From: Massimiliano Bonomi <massimiliano.bonomi@gmail.com>
Date: Mon, 15 Jul 2019 09:58:45 +0200
Subject: [PATCH 020/167] rename old lugano tutorial -> marvel
---
user-doc/tutorials/a-trieste-1.txt | 2 +-
.../tutorials/{lugano-1.txt => marvel-1.txt} | 60 ++++++++--------
user-doc/tutorials/{lugano-1 => marvel-1}/in | 0
.../{lugano-1 => marvel-1}/input.xyz | 0
.../{lugano-1 => marvel-1}/template.pdb | 0
.../trajectory-short.xyz | 0
.../tutorials/{lugano-2.txt => marvel-2.txt} | 68 +++++++++---------
.../2CV-isocommittor/clean.sh | 0
.../2CV-isocommittor/md.mdp | 0
.../2CV-isocommittor/path-reference.pdb | 0
.../2CV-isocommittor/pca-reference.pdb | 0
.../2CV-isocommittor/plumed.dat | 0
.../2CV-isocommittor/script.sh | 0
.../2CV-isocommittor/start.gro | 0
.../2CV-isocommittor/topol.top | 0
.../2CV-isocommittor/traj_comp.xtc | Bin
.../PATH-isocommittor/clean.sh | 0
.../PATH-isocommittor/md.mdp | 0
.../PATH-isocommittor/path-reference.pdb | 0
.../PATH-isocommittor/plumed.dat | 0
.../PATH-isocommittor/script.sh | 0
.../PATH-isocommittor/start.gro | 0
.../PATH-isocommittor/topol.top | 0
.../PATH-isocommittor/traj_comp.xtc | Bin
.../PCA-isocommittor/clean.sh | 0
.../PCA-isocommittor/md.mdp | 0
.../PCA-isocommittor/pca-reference.pdb | 0
.../PCA-isocommittor/plumed.dat | 0
.../PCA-isocommittor/script.sh | 0
.../PCA-isocommittor/start.gro | 0
.../PCA-isocommittor/topol.top | 0
.../PCA-isocommittor/traj_comp.xtc | Bin
.../tutorials/{lugano-2 => marvel-2}/colvar | 0
.../{lugano-2 => marvel-2}/pca-reference.pdb | 0
.../{lugano-2 => marvel-2}/plumed.dat | 0
.../{lugano-2 => marvel-2}/transformation.pdb | 0
36 files changed, 65 insertions(+), 65 deletions(-)
rename user-doc/tutorials/{lugano-1.txt => marvel-1.txt} (95%)
rename user-doc/tutorials/{lugano-1 => marvel-1}/in (100%)
rename user-doc/tutorials/{lugano-1 => marvel-1}/input.xyz (100%)
rename user-doc/tutorials/{lugano-1 => marvel-1}/template.pdb (100%)
rename user-doc/tutorials/{lugano-1 => marvel-1}/trajectory-short.xyz (100%)
rename user-doc/tutorials/{lugano-2.txt => marvel-2.txt} (94%)
rename user-doc/tutorials/{lugano-2 => marvel-2}/2CV-isocommittor/clean.sh (100%)
rename user-doc/tutorials/{lugano-2 => marvel-2}/2CV-isocommittor/md.mdp (100%)
rename user-doc/tutorials/{lugano-2 => marvel-2}/2CV-isocommittor/path-reference.pdb (100%)
rename user-doc/tutorials/{lugano-2 => marvel-2}/2CV-isocommittor/pca-reference.pdb (100%)
rename user-doc/tutorials/{lugano-2 => marvel-2}/2CV-isocommittor/plumed.dat (100%)
rename user-doc/tutorials/{lugano-2 => marvel-2}/2CV-isocommittor/script.sh (100%)
rename user-doc/tutorials/{lugano-2 => marvel-2}/2CV-isocommittor/start.gro (100%)
rename user-doc/tutorials/{lugano-2 => marvel-2}/2CV-isocommittor/topol.top (100%)
rename user-doc/tutorials/{lugano-2 => marvel-2}/2CV-isocommittor/traj_comp.xtc (100%)
rename user-doc/tutorials/{lugano-2 => marvel-2}/PATH-isocommittor/clean.sh (100%)
rename user-doc/tutorials/{lugano-2 => marvel-2}/PATH-isocommittor/md.mdp (100%)
rename user-doc/tutorials/{lugano-2 => marvel-2}/PATH-isocommittor/path-reference.pdb (100%)
rename user-doc/tutorials/{lugano-2 => marvel-2}/PATH-isocommittor/plumed.dat (100%)
rename user-doc/tutorials/{lugano-2 => marvel-2}/PATH-isocommittor/script.sh (100%)
rename user-doc/tutorials/{lugano-2 => marvel-2}/PATH-isocommittor/start.gro (100%)
rename user-doc/tutorials/{lugano-2 => marvel-2}/PATH-isocommittor/topol.top (100%)
rename user-doc/tutorials/{lugano-2 => marvel-2}/PATH-isocommittor/traj_comp.xtc (100%)
rename user-doc/tutorials/{lugano-2 => marvel-2}/PCA-isocommittor/clean.sh (100%)
rename user-doc/tutorials/{lugano-2 => marvel-2}/PCA-isocommittor/md.mdp (100%)
rename user-doc/tutorials/{lugano-2 => marvel-2}/PCA-isocommittor/pca-reference.pdb (100%)
rename user-doc/tutorials/{lugano-2 => marvel-2}/PCA-isocommittor/plumed.dat (100%)
rename user-doc/tutorials/{lugano-2 => marvel-2}/PCA-isocommittor/script.sh (100%)
rename user-doc/tutorials/{lugano-2 => marvel-2}/PCA-isocommittor/start.gro (100%)
rename user-doc/tutorials/{lugano-2 => marvel-2}/PCA-isocommittor/topol.top (100%)
rename user-doc/tutorials/{lugano-2 => marvel-2}/PCA-isocommittor/traj_comp.xtc (100%)
rename user-doc/tutorials/{lugano-2 => marvel-2}/colvar (100%)
rename user-doc/tutorials/{lugano-2 => marvel-2}/pca-reference.pdb (100%)
rename user-doc/tutorials/{lugano-2 => marvel-2}/plumed.dat (100%)
rename user-doc/tutorials/{lugano-2 => marvel-2}/transformation.pdb (100%)
diff --git a/user-doc/tutorials/a-trieste-1.txt b/user-doc/tutorials/a-trieste-1.txt
index c9e3b1b16..0b20d690a 100644
--- a/user-doc/tutorials/a-trieste-1.txt
+++ b/user-doc/tutorials/a-trieste-1.txt
@@ -36,7 +36,7 @@ Please only look at these files after you have tried to solve the problems yours
\section trieste-1-intro Introduction
This tutorial asks you to compute a variety of different collective variables using PLUMED for a particular trajectory and to compare the files and graphs that you obtain with the correct ones that are shown online. Compared to some of the other tutorials that are available here this tutorial contains considerably less guidance so in doing this tutorial you will have to
-learn how to consult the manual. If you would like a more guided introduction to PLUMED it might be better to start with the tutorials \ref belfast-1 or \ref lugano-1.
+learn how to consult the manual. If you would like a more guided introduction to PLUMED it might be better to start with the tutorials \ref belfast-1 or \ref marvel-1.
Also notice that, whereas this tutorial was tested using a pre-release
version of PLUMED 2.4, it should be completely feasible using
PLUMED 2.3.
diff --git a/user-doc/tutorials/lugano-1.txt b/user-doc/tutorials/marvel-1.txt
similarity index 95%
rename from user-doc/tutorials/lugano-1.txt
rename to user-doc/tutorials/marvel-1.txt
index 693cf9196..9733ed092 100644
--- a/user-doc/tutorials/lugano-1.txt
+++ b/user-doc/tutorials/marvel-1.txt
@@ -1,13 +1,13 @@
/**
-\page lugano-1 Lugano tutorial: Analyzing CVs
+\page marvel-1 MARVEL tutorial: Analyzing CVs
-\section lugano-1-aims Aims
+\section marvel-1-aims Aims
The aim of this tutorial is to introduce you to the PLUMED syntax. We will go through the writing of input files to calculate
and print simple collective variables. We will then discuss how we can use PLUMED to analyze a trajectory by calculating ensemble
averages, histograms and free energy surfaces.
-\section lugano-1-lo Learning Outcomes
+\section marvel-1-lo Learning Outcomes
Once this tutorial is completed students will:
@@ -16,16 +16,16 @@ Once this tutorial is completed students will:
- Know how to write a PLUMED input file that can be used to calculate an ensemble average.
- Know how to write a PLUMED input file that can be used to calculate a histogram. Students will also learn how this histogram can be converted into a free energy surface.
-\section lugano-1-resources Resources
+\section marvel-1-resources Resources
-The <a href="tutorial-resources/lugano-1.tar.gz" download="lugano-1.tar.gz"> tarball </a> for this project contains the following files:
+The <a href="tutorial-resources/marvel-1.tar.gz" download="marvel-1.tar.gz"> tarball </a> for this project contains the following files:
- trajectory-short.xyz : a (short) trajectory for a 16 residue protein in xyz format. All the calculations with plumed driver that will be performed during this tutorial will use this trajectory.
- template.pdb : a single frame from the trajectory that can be used in conjunction with the \ref MOLINFO command
- in : An input file for the simplemd code that forms part of PLUMED
- input.xyz : A configuration file for Lennard-Jones solid with an FCC solid structure
-\section lugano-1-instructions Instructions
+\section marvel-1-instructions Instructions
PLUMED2 is a library that can be incorporated into many MD codes by adding a relatively simple and well documented interface.
Once it is incorporated you can use PLUMED2 to perform a variety of different analyzes on the fly and to bias
@@ -56,7 +56,7 @@ a PLUMED input file. Before we get on to writing input files for PLUMED there i
on what the other PLUMED2 tools do and instructions for how to interface PLUMED with an MD code. You may like to look at this information
now or you might prefer to return after you have finished the exercises here.
-\subsection lugano-1-units PLUMED2's internal units
+\subsection marvel-1-units PLUMED2's internal units
By default the PLUMED inputs and outputs quantities in the following units:
@@ -66,7 +66,7 @@ By default the PLUMED inputs and outputs quantities in the following units:
If you want to change these units you can do this using the \ref UNITS keyword.
-\subsection lugano-1-introinput Introduction to the PLUMED input file
+\subsection marvel-1-introinput Introduction to the PLUMED input file
Many input files for PLUMED provides specifications for one or more CVs. These specifications are then followed by an instruction to PLUMED
to \ref PRINT these CVs and a termination line.
@@ -96,7 +96,7 @@ plumed driver --plumed plumed.dat --ixyz trajectory-short.xyz --length-units 0.1
\endverbatim
Notice the --length-units 0.1 flag here. This tells PLUMED to convert the positions in the xyz file here, which are in Angstroms, into nm, which
-remember are \ref lugano-1-units
+remember are \ref marvel-1-units
When this command finishes running you should have a file called COLVAR. If you look at it's contents (using the command more COLVAR for instance) you will
find that the first two lines read:
@@ -119,7 +119,7 @@ as the atoms in our system move about in accordance with the various forces that
Right so hopefully that wasn't too hard. What we are going to next is we are going to try to understand the input file that we have written a bit better.
-\subsection lugano-1-io The PLUMED input syntax
+\subsection marvel-1-io The PLUMED input syntax
The input file that we issued in the last section looked something like this:
@@ -168,7 +168,7 @@ This input demonstrates the key idea of the PLUMED syntax. Quantities calculate
they can be reused when performing other commands. This idea is discussed in more depth in the following video https://www.youtube.com/watch?v=PxJP16qNCYs.
If you understand this idea though you are 90% of the way to understanding how to used PLUMED. Well done.
-\subsection lugano-1-com Center of mass positions
+\subsection marvel-1-com Center of mass positions
When calculating many collective variables it is useful to not think in terms of calculating them directly based on the positions of a number of atoms.
It is useful to instead think of them as being calculated from the position of one or more virtual atoms whose positions are generated based on the position
@@ -190,7 +190,7 @@ ENDPLUMED
\endverbatim
Make a PLUMED input containing the above input and execute it on the trajectory that you downloaded at the start of the exercise by making use of the commands
-in section \ref lugano-1-introinput
+in section \ref marvel-1-introinput
Before we turn to analyzing what is output from this calculation there are a few things to note about this input file. Firstly, I should describe what this file
instructs PLUMED to do. It tells PLUMED to:
@@ -246,7 +246,7 @@ Lets summarize what we have learned from these sections thus far. We have seen
Now, obviously, PLUMED can do much more than calculate the distances between pairs of atoms as we will start to see that in the following sections.
-\subsection lugano-1-torsions Calculating torsion angles
+\subsection marvel-1-torsions Calculating torsion angles
In the previous sections we have seen how we can use PLUMED to calculate distances and how by plotting these distances we can begin to simplify the
high dimensional data contained in a trajectory. Obviously, calculating a \ref DISTANCE is not always the best way to simplify the information contained
@@ -269,7 +269,7 @@ ENDPLUMED
\endverbatim
Copy this input to a PLUMED input file and use it to analyze the trajectory you downloaded at the start of this exercise by using the commands
-described in section \ref lugano-1-introinput then plot the CV output using gnuplot.
+described in section \ref marvel-1-introinput then plot the CV output using gnuplot.
As you can hopefully see calculating \ref TORSION values and other CVs is no more difficult than calculating \ref DISTANCE values. In fact it is
easier as generally when you calculate the torsion angles of a protein you often wish to calculate particular, named torsion angles (i.e. the \f$\phi\f$ and \f$\psi\f$
@@ -284,10 +284,10 @@ PRINT ARG=phi6,psi8 FILE=colvar
\endverbatim
Copy this input to a PLUMED input file and use it to analyze the trajectory you downloaded at the start of this exercise by using the commands
-described in section \ref lugano-1-introinput then plot the CV output using gnuplot. Notice that you will need the template.pdb file you downloaded
+described in section \ref marvel-1-introinput then plot the CV output using gnuplot. Notice that you will need the template.pdb file you downloaded
at the start of this exercise in order for this to run.
-\subsection lugano-1-gyration An exercise with the radius of gyration
+\subsection marvel-1-gyration An exercise with the radius of gyration
Lets now see if you can use everything you have learned to setup a PLUMED input file of your own. What I would like you to do is to write
a PLUMED input file that measures the Radius of Gyration \ref GYRATION for the configurations in each of the frames in the trajectory that
@@ -303,7 +303,7 @@ ca: GROUP ATOMS=9,16,31,55,69,90,102,114,124,138,160,174,194,208,224,238
Now 'ca' is not a virtual atom but a simple list of atoms.
-\subsection lugano-1-multicol Coordination numbers
+\subsection marvel-1-multicol Coordination numbers
In the previous sections we have learned how PLUMED can be used to calculate simple functions of atomic positions such as the
\ref DISTANCE between pairs of atoms. As discussed here (https://www.youtube.com/watch?v=iDvZmbWE5ps) many of the more complicated
@@ -330,12 +330,12 @@ PRINT ARG=d1.* FILE=colvar
\endverbatim
Copy this input file to a PLUMED input file. Before using it to analyze the trajectory that you downloaded at the start of the exercise using the commands
-described in section \ref lugano-1-introinput try to guess what value this coordination number will take. Hint: what element is atom 9?
+described in section \ref marvel-1-introinput try to guess what value this coordination number will take. Hint: what element is atom 9?
Now see if you can adjust the above input to calculate the coordination number of atom 5. What is the coordination number of this atom and why does it take
this value?
-\subsection lugano-1-multicol2 Multicolvar
+\subsection marvel-1-multicol2 Multicolvar
In the previous section we exploited a feature of PLUMED known as multicolvar when calculating the coordination number. When using this feature
we are not confined to simply calculating coordination numbers. For instance the input below allows us to calculate a number of distances and to then
@@ -352,12 +352,12 @@ ENDPLUMED
\endverbatim
Try to copy this input now and to use it to analyze the trajectory you downloaded at the start of the exercise using the commands
-described in section \ref lugano-1-introinput.
+described in section \ref marvel-1-introinput.
Multicolvar is not just for \ref DISTANCES though. The infrastructure of multicolvar has been used to develop many PLUMED2 collective variables.
One interesting example is the set of Secondary Structure CVs (\ref ANTIBETARMSD, \ref PARABETARMSD and \ref ALPHARMSD). You can use the input
below to calculate the degree of anti-beta secondary structure in each of the trajectory frames by copying this input to a PLUMED input file
-and by exploiting the commands to run driver that were described in section \ref lugano-1-introinput.
+and by exploiting the commands to run driver that were described in section \ref marvel-1-introinput.
\verbatim
MOLINFO STRUCTURE=template.pdb
@@ -371,7 +371,7 @@ ENDPLUMED
We can do a large number of other things with multicolvar. If you are interested this topic is described in more detail in the tutorial:
\ref belfast-10.
-\subsection lugano-1-averagesintro Understanding the need for ensemble averages
+\subsection marvel-1-averagesintro Understanding the need for ensemble averages
In the previous sections we have learned how we can use PLUMED to calculate collective variables from simulation trajectories and have seen how,
by plotting how these collective variables change as a function of time, we can get a handle on what happens during the trajectory. Generally
@@ -464,7 +464,7 @@ where the sum runs over the set of \f$T\f$ microstates, \f$q(t)\f$, in our traje
of the collective variable from the positions of the atoms in the microstate. When we do so we find that the values of the ensemble averages from different
trajectories are reasonably consistent and certainly much more consistent than the set of instantaneous CV values.
-\subsection lugano-1-averages Calculating ensemble averages using PLUMED
+\subsection marvel-1-averages Calculating ensemble averages using PLUMED
Repeat the steps from the previous section that were used to run the two MD calculations with slightly different input configurations. This time, however, your
PLUMED input should look like this:
@@ -510,7 +510,7 @@ PRINT ARG=d1,d1a FILE=colvar STRIDE=10
Based on what you see when you plot the colvar file and the information on the page about the \ref AVERAGE command what is the CLEAR=10 keyword telling PLUMED to do?
-\subsection lugano-1-histograms Calculating histograms
+\subsection marvel-1-histograms Calculating histograms
Most of the time, we are not really interested in calculating ensemble averages for particular collective variables. What we would really like
is the probability that the collective variable takes a particular value or set of values. In other words, and as discussed in the following video,
@@ -557,7 +557,7 @@ familiar with PLUMED you will find that these labels can refer to a range of dif
Lets now see if we can bring together everything we have learned in this tutorial in order to analyze the protein trajectory that was downloaded at the start of
the exercise.
-\subsection lugano-1-analysis A histogram for the protein trajectory
+\subsection marvel-1-analysis A histogram for the protein trajectory
We are going to calculate the \ref HISTOGRAM from our protein trajectory as a function of two different collective variables:
\ref ANTIBETARMSD and the average distance between the ca atoms of our protein backbone. The input that allows us to
@@ -579,7 +579,7 @@ hh: HISTOGRAM ARG=abeta.lessthan,dd.mean KERNEL=DISCRETE GRID_MIN=0,0.8 GRID_MAX
DUMPGRID GRID=hh FILE=histo
\endverbatim
-Try running the input above on the trajectory that you downloaded at the start of this exercise by using the commands detailed in section \ref lugano-1-introinput.
+Try running the input above on the trajectory that you downloaded at the start of this exercise by using the commands detailed in section \ref marvel-1-introinput.
You can plot the two dimensional histogram output using the following commands:
\verbatim
@@ -617,18 +617,18 @@ DUMPGRID GRID=fes FILE=fes.dat
Notice though that even when we do this complicated looking calculation we are still, underneath it all, calculating functions of a large number of ensemble averages.
-\section lugano-1-conc Conclusions and further work
+\section marvel-1-conc Conclusions and further work
If you have worked through all of this tutorial make sure that you have understood it by ensuring that you understand what the list of learning outcomes
-in section \ref lugano-1-lo means and that you can use PLUMED to perform all these tasks. In terms of further work you should investigate issues related
+in section \ref marvel-1-lo means and that you can use PLUMED to perform all these tasks. In terms of further work you should investigate issues related
to the convergence of estimates of ensemble averages such as block averaging. You might like to investigate how long your simulations have to be in order
to obtain reliable estimates of the ensemble average for a collective variable and reliable estimates for the free energy as a function of a collective variable.
Alternatively, you might like to explore other collective variables that could be used to analyze the protein trajectory that you have worked on in this tutorial.
*/
-link: @subpage lugano-1
+link: @subpage marvel-1
description: This tutorial explains how to use PLUMED to analyze CVs
-additional-files: lugano-1
+additional-files: marvel-1
diff --git a/user-doc/tutorials/lugano-1/in b/user-doc/tutorials/marvel-1/in
similarity index 100%
rename from user-doc/tutorials/lugano-1/in
rename to user-doc/tutorials/marvel-1/in
diff --git a/user-doc/tutorials/lugano-1/input.xyz b/user-doc/tutorials/marvel-1/input.xyz
similarity index 100%
rename from user-doc/tutorials/lugano-1/input.xyz
rename to user-doc/tutorials/marvel-1/input.xyz
diff --git a/user-doc/tutorials/lugano-1/template.pdb b/user-doc/tutorials/marvel-1/template.pdb
similarity index 100%
rename from user-doc/tutorials/lugano-1/template.pdb
rename to user-doc/tutorials/marvel-1/template.pdb
diff --git a/user-doc/tutorials/lugano-1/trajectory-short.xyz b/user-doc/tutorials/marvel-1/trajectory-short.xyz
similarity index 100%
rename from user-doc/tutorials/lugano-1/trajectory-short.xyz
rename to user-doc/tutorials/marvel-1/trajectory-short.xyz
diff --git a/user-doc/tutorials/lugano-2.txt b/user-doc/tutorials/marvel-2.txt
similarity index 94%
rename from user-doc/tutorials/lugano-2.txt
rename to user-doc/tutorials/marvel-2.txt
index 7c492082e..534cc46af 100644
--- a/user-doc/tutorials/lugano-2.txt
+++ b/user-doc/tutorials/marvel-2.txt
@@ -1,12 +1,12 @@
/**
-\page lugano-2 Lugano tutorial: Path CVs
+\page marvel-2 MARVEL tutorial: Path CVs
-\section lugano-2-aims Aims
+\section marvel-2-aims Aims
Consider the two overlain protein structures that are shown in the figure below.
Can you see the difference between these two structures? Can you think of a collective variable that could be used to study the substantial change in structure?
-\anchor lugano-2-cdk-fig
+\anchor marvel-2-cdk-fig
\image html belfast-2-cdk.png "CDK2 conformational change, PDB code 2C5X and 2C5Y."
Your answers to the questions posed above are hopefully: yes I can see the difference between the two structures - the upper loop is radically different in the two
@@ -26,7 +26,7 @@ tutorial study how these coordinates work in a two-dimensional space as this wil
you will be able to use what you learn from this tutorial to generalize these ideas so that you can use \ref PATH and \ref PCAVARS in
higher-dimensional spaces.
-\section lugano-2-lo Learning Outcomes
+\section marvel-2-lo Learning Outcomes
Once this tutorial is completed students will:
@@ -36,9 +36,9 @@ Once this tutorial is completed students will:
- be able to write PLUMED input files that calculate \ref PATH collective variables for a range of different metrics.
- be able to measure the quality of a transition state by calculating the isocommittor.
-\section lugano-2-resources Resources
+\section marvel-2-resources Resources
-The <a href="tutorial-resources/lugano-2.tar.gz" download="lugano-2.tar.gz"> tarball </a> for this project contains the following files:
+The <a href="tutorial-resources/marvel-2.tar.gz" download="marvel-2.tar.gz"> tarball </a> for this project contains the following files:
- transformation.pdb : a trajectory that shows the transition between the \f$C_7ax\f$ and \f$C_7eq\f$ conformers of alanine dipeptide.
- pca-reference.pdb : a file that gives the start and end points of the vector that connects the \f$C_7ax\f$ and \f$C_7eq\f$ conformers. This file contains the positions of the atoms in these two structures.
@@ -46,29 +46,29 @@ The <a href="tutorial-resources/lugano-2.tar.gz" download="lugano-2.tar.gz"> tar
- PATH-isocommittor : a directory containing the files required to run isocommittor simulations that monitor the values of the \ref PATH collective variable \f$S(X)\f$.
- 2CV-isocommittor : a directory containing the files required to run isocommittor simulations that monitor the values of the \ref PATH collective variables \f$S(X)\f$ and \f$Z(X)\f$
-\section lugano-2-instructions Instructions
+\section marvel-2-instructions Instructions
In this tutorial we are going to be considering a conformational transition of alanine dipeptide. In particular we are going to be considering the transition
between the two conformers of this molecule shown below:
-\anchor lugano-2-transition-fig
+\anchor marvel-2-transition-fig
\image html belfast-2-transition.png "Two metastable states of alanine dipeptide are characterized by their Ramachandran dihedral angles."
Alanine dipeptide is a rather well-studied biomolecule (in fact it is an over studied molecule!). It is well known that you can
understand the inter-conversion of the two conformers shown above by looking at the free energy surface as a function of the \f$\phi\f$ and \f$\psi\f$
Ramachandran angles as shown below:
-\anchor lugano-2-rama-fig
+\anchor marvel-2-rama-fig
\image html belfast-2-rama.png "The Free energy landscape of alanine dipeptide in Ramachandran angles in the CHARMM27 force field."
In this tutorial we are not going to use these coordinates to study alanine dipeptide. Instead we are going to see if we can find a single collective
variable that can distinguish between these two states.
-\subsection lugano-2-pca1 PCA coordinates
+\subsection marvel-2-pca1 PCA coordinates
-Consider the free energy surface shown in figure \ref lugano-2-rama-fig. It is clear that either the \f$\phi\f$ (\f$x\f$-axis) or the
+Consider the free energy surface shown in figure \ref marvel-2-rama-fig. It is clear that either the \f$\phi\f$ (\f$x\f$-axis) or the
\f$\psi\f$ (\f$y\f$-axis) angle of the molecule can be used to distinguish between the two configurations shown in
-figure \ref lugano-2-transition-fig. Having said that, however, given the shape of landscape and the associated thermal fluctuations we would
+figure \ref marvel-2-transition-fig. Having said that, however, given the shape of landscape and the associated thermal fluctuations we would
expect to see in the values of these angles during a typical simulation, it seems likely that \f$\phi\f$ will do a better job
at distinguishing between the two configurations. \f$\psi\f$ would most likely be a bad coordinate as when the molecule is in the \f$C_7eq\f$
configuration the \f$\psi\f$ angle can fluctuate to any value with only a very small energetic cost. If we only had information on how the \f$\psi\f$
@@ -98,7 +98,7 @@ monotonically as the transition progresses.
We can perhaps come up with a better coordinate that incorporates changes in both \f$\phi\f$ and \f$\psi\f$ by using the coordinate illustrated in the figure below.
\anchor pca-figure
-\image html lugano-2-pca-coordinates.png "An illustration showing how PCAVARS coorditates work. The vector connecting some reference state to any state the system is in can be in (purple and orange points) can be projected onto the vector connecting the two states of interest (black arrow) by using the dot product of the vectors shown here."
+\image html marvel-2-pca-coordinates.png "An illustration showing how PCAVARS coorditates work. The vector connecting some reference state to any state the system is in can be in (purple and orange points) can be projected onto the vector connecting the two states of interest (black arrow) by using the dot product of the vectors shown here."
We can even use PLUMED to calculate this coordinate by using the input shown below:
@@ -147,7 +147,7 @@ We cannot, however, do this in practice (we also shouldn't really use the previo
to define our vectors here are periodic. In this next section we will thus look at how we can avoid this problem of periodicity by working
in a higher dimensional space.
-\subsection lugano-2-metric1 PCA with the RMSD metric
+\subsection marvel-2-metric1 PCA with the RMSD metric
In the previous section I showed how we can use the projection of a displacement on a vector as a collective variable. I demonstrated this
in a two dimensional space as this makes it easy to visualize the vectors involved. We are not forced to work with two dimensional vectors,
@@ -176,10 +176,10 @@ s = \sum_{i=1}^{3N} (x^{(2)}_i - x^{(1)}_i ) (x^{(3)}_i - x^{(1)}_i )
\f]
in a manner of speaking. The point is that we would not want to calculate exactly this quantity because the vectors of displacements that
are calculated in this way includes both rotational and translational motion. This is a problem as the majority of the change
-in moving from the \f$C_7ax\f$ configuration shown in figure \ref lugano-2-transition-fig to the \f$C_7eq\f$ configuration shown in figure
-\ref lugano-2-transition-fig comes from the translation of all the atoms. To put this another way if I had, in figure \ref lugano-2-transition-fig,
+in moving from the \f$C_7ax\f$ configuration shown in figure \ref marvel-2-transition-fig to the \f$C_7eq\f$ configuration shown in figure
+\ref marvel-2-transition-fig comes from the translation of all the atoms. To put this another way if I had, in figure \ref marvel-2-transition-fig,
shown two images of the \f$C_7ax\f$ configuration side by side the displacement in the positions of the atoms in those two structures would be
-similar to the displacement of the atoms in \ref lugano-2-transition-fig as as the majority of the displacement in the vector of atomic positions
+similar to the displacement of the atoms in \ref marvel-2-transition-fig as as the majority of the displacement in the vector of atomic positions
comes about because I have translated all the atoms in the molecule
rightwards by a fixed amount. I can, however, remove these translational displacements from consideration when calculating these vectors. In addition,
I can also remove any displacements due rotation in the frame of reference of the molecule. If you are interested in how this is done in practice you can
@@ -188,7 +188,7 @@ use the OPTIMAL metric we are calculating a vector which tells us how far the at
B in a way that excludes any displacements due to translation of the center of mass of the molecule or any displacements that occur due to rotation
of the Cartesian frame.
-\subsection lugano-2-iso The isocommittor surface
+\subsection marvel-2-iso The isocommittor surface
In the previous sections I have been rather loose when talking about better and worse collective variables in that I have not been clear in my distinction
between what makes a collective variable good and what makes a collective variable bad. In this section I thus want to discuss one method that we can use
@@ -261,18 +261,18 @@ close to 50%. In fact the CV is not even particularly good at capturing the dif
it is perhaps clear why.
\anchor ala-tstate
-\image html "lugano-2-trans-state.png" "The PCAVARS coordinate and the transition state are highlighted on this figure. As you can see the coordinate does not pass through the transition state"
+\image html "marvel-2-trans-state.png" "The PCAVARS coordinate and the transition state are highlighted on this figure. As you can see the coordinate does not pass through the transition state"
You can see the location of the saddle point between these two states in this surface and it is very clear that the vector connecting the \f$C_7eq\f$ state to the
\f$C_7ax\f$ state does not pass through this point. In fact it would be extremely fortuitous if a vector connecting an initial state and a final state also passed
through the intermediate transition state between them. We can, after all, define the equation of straight line (a vector) if we are given only two points
on it. In the next section we are thus going to see how we can resolve this problem by introducing a non-linear (or curvilinear) coordinate.
-\subsection lugano-2-pathcvs Path collective variables
+\subsection marvel-2-pathcvs Path collective variables
Consider the black path that connects the \f$C_7ax\f$ and \f$C_7eq\f$ states in the free energy shown below:
-\anchor lugano-2-good-bad-path-fig
+\anchor marvel-2-good-bad-path-fig
\image html belfast-2-good-bad-path.png "Examples of good and bad paths: the black path follows the minimum free energy path connecting the two metastable states, while the red path connects the two states directly via a linear path that passes through high energy"
This black pathways appears to be the "perfect" coordinate for modelling this conformational transition as it passes along the lowest
@@ -305,7 +305,7 @@ configurations that moved to \f$C_7ax\f$ from those that moved to \f$C_7eq\f$.
trajectories that move rightwards and the number that move leftwards. We are thus still a long way from unambiguously identifying the location of the
transition state ensemble for this system.
-\subsection lugano-2-pathcvs2 The mathematics of path collective variables
+\subsection marvel-2-pathcvs2 The mathematics of path collective variables
Let's now take a moment to discuss the mathematics of these coordinates, which is not so complicated if we think about what they do through an analogy.
Suppose that you were giving your friend instructions as to how to get to your house and lets suppose these instructions read something like this:
@@ -331,10 +331,10 @@ In this expression \f$\vert X-X_i \vert\f$ is the distance between the instantan
will thus be the one that corresponds to the point that is closest to where the system currently lies. In other words, \f$S(X)\f$, measures the position
on a (curvilinear) path that connects two states of interest as shown in red in the figure below:
-\anchor lugano-2-ab-sz-fig
+\anchor marvel-2-ab-sz-fig
\image html belfast-2-ab-sz.png "The S variable can be thought as the length of the red segment, while the Z variable is the length of the green one."
-\subsection lugano-2-pathz The Z(X) collective variable
+\subsection marvel-2-pathz The Z(X) collective variable
You may reasonably ask what the purpose these \ref PATH collective variables variables serve given that in this case they seem to do no better than
\f$\phi\f$ when it comes to the tests we have performed on calculating the isocommittor. To answer this question we are going to run one final set of
@@ -368,7 +368,7 @@ on the y-axis:
Z(X)=-\frac{1}{\lambda}\log (\sum_{i=1}^{N} \ \exp^{-\lambda \vert X-X_i \vert })
\f]
-What this quantity measures is shown in green in the figure \ref lugano-2-ab-sz-fig. Essentially it measures the distance between the instantaneous configuration
+What this quantity measures is shown in green in the figure \ref marvel-2-ab-sz-fig. Essentially it measures the distance between the instantaneous configuration
the system finds itself in and the path that is marked out using the way markers. If you plot the data using script_path.gplt what you thus see is that the
system never moves very far from the path that is defined using the \ref PATH command. In short the system follows this path from the transition state back to
either the \f$C_7eq\f$ or \f$C_7ax\f$ configuration.
@@ -392,7 +392,7 @@ this distance can be calculated using the \ref RMSD distance or it can be calcul
in collective variable values (see \ref TARGET). Changing the manner in which the distance between path way points is calculated thus provides a
way to control the level of detail that is incorporated in the description of the reaction \ref PATH.
-\subsection lugano-2-pathcv-find Optimizing path collective variables
+\subsection marvel-2-pathcv-find Optimizing path collective variables
Hopefully the previous sections have allowed you to understand how \ref PATH collective variables work and the sorts of problems they might be used to
solve. If you have one of these problems to solve the next reasonable question to ask is: how to collect the set of reference frames that serve as the
@@ -405,25 +405,25 @@ this that we will focus on in this section. The first thing that you will need
distances between way markers. That is to say you will have to calculate the distance \f$\vert X_j - X_i \vert\f$ between each pair of frames.
The values of the distance in this matrix for a good \ref PATH are shown in the figure below:
-\anchor lugano-2-good-matrix-fig
+\anchor marvel-2-good-matrix-fig
\image html belfast-2-good-matrix.png "A good distance matrix for path variables has the gull wing shape shape shown here."
For contrast the values of the distances in this matrix for a bad \ref PATH are shown in the figure below:
-\anchor lugano-2-bad-matrix-fig
+\anchor marvel-2-bad-matrix-fig
\image html belfast-2-bad-matrix.png "A bad distance matrix for path variables is rather irregular."
If the distance matrix looks like the second of the two figures shown above this is indicates that the frames in the \ref PATH that have been chosen
are not particularly effective. Lets suppose that we have a \ref PATH with four way markers upon it. In order for the \f$S(x)\f$ CV that was defined
earlier to work well frame number 3 must be further from frame number 1 than frame number 2. Similarly frame number 4 must be still further
-from frame number 1 than frame number 3. This is what the gull wing shape in \ref lugano-2-good-matrix-fig is telling us. The order of the frames in the
+from frame number 1 than frame number 3. This is what the gull wing shape in \ref marvel-2-good-matrix-fig is telling us. The order of the frames in the
rows and columns of the matrix is the same as the order that they are run through in the sums in the equation for \f$S(X)\f$. The shape of the surface
in this figure shows that the distance between frames \f$i\f$ and \f$j\f$ increases monotonically as the magnitude of the difference between \f$i\f$ and
\f$j\f$ is increased, which is what is required.
A second important requirement of a good \ref PATH is shown in the figure below:
-\anchor lugano-2-good-vs-bad-fig
+\anchor marvel-2-good-vs-bad-fig
\image html belfast-2-good-vs-bad.png "Comparison between the distances between neighboring frames on the PATH. A good PATH will have a set of frames that are all approximately equally spaced along it."
A good \ref PATH has an approximately equal spacing between the neighboring frames along it. In other words, the distance between frame 1 and frame 2
@@ -434,10 +434,10 @@ suitable \f$\lambda\f$ parameter to use is:
\lambda=\frac{2.3 (N-1) }{\sum_{i=1}^{N-1} \vert X_i-X_{i+1} \vert }
\f]
-\section lugano-2-conc Conclusions and further work
+\section marvel-2-conc Conclusions and further work
If you have worked through all of this tutorial make sure that you have understood it by ensuring that you understand what the list of learning outcomes
-in section \ref lugano-2-lo means and that you can use PLUMED to perform all these tasks. You might then want to read the original paper on the \ref PATH
+in section \ref marvel-2-lo means and that you can use PLUMED to perform all these tasks. You might then want to read the original paper on the \ref PATH
collective variable method as well as a few other articles in which these coordinates have been used to analyze simulations and to accelerate sampling.
- Davide Branduardi and Francesco Luigi Gervasio and Michele Parrinello <a href="http://aip.scitation.org/doi/10.1063/1.2432340"> From A to B in free energy space </a> J. Chem. Phys., 126, 054103 (2007)
@@ -446,8 +446,8 @@ If you are interested in learning more about isocommittor surfaces and the trans
*/
-link: @subpage lugano-2
+link: @subpage marvel-2
description: This tutorial explains how to use various kinds of path collective variables
-additional-files: lugano-2
+additional-files: marvel-2
diff --git a/user-doc/tutorials/lugano-2/2CV-isocommittor/clean.sh b/user-doc/tutorials/marvel-2/2CV-isocommittor/clean.sh
similarity index 100%
rename from user-doc/tutorials/lugano-2/2CV-isocommittor/clean.sh
rename to user-doc/tutorials/marvel-2/2CV-isocommittor/clean.sh
diff --git a/user-doc/tutorials/lugano-2/2CV-isocommittor/md.mdp b/user-doc/tutorials/marvel-2/2CV-isocommittor/md.mdp
similarity index 100%
rename from user-doc/tutorials/lugano-2/2CV-isocommittor/md.mdp
rename to user-doc/tutorials/marvel-2/2CV-isocommittor/md.mdp
diff --git a/user-doc/tutorials/lugano-2/2CV-isocommittor/path-reference.pdb b/user-doc/tutorials/marvel-2/2CV-isocommittor/path-reference.pdb
similarity index 100%
rename from user-doc/tutorials/lugano-2/2CV-isocommittor/path-reference.pdb
rename to user-doc/tutorials/marvel-2/2CV-isocommittor/path-reference.pdb
diff --git a/user-doc/tutorials/lugano-2/2CV-isocommittor/pca-reference.pdb b/user-doc/tutorials/marvel-2/2CV-isocommittor/pca-reference.pdb
similarity index 100%
rename from user-doc/tutorials/lugano-2/2CV-isocommittor/pca-reference.pdb
rename to user-doc/tutorials/marvel-2/2CV-isocommittor/pca-reference.pdb
diff --git a/user-doc/tutorials/lugano-2/2CV-isocommittor/plumed.dat b/user-doc/tutorials/marvel-2/2CV-isocommittor/plumed.dat
similarity index 100%
rename from user-doc/tutorials/lugano-2/2CV-isocommittor/plumed.dat
rename to user-doc/tutorials/marvel-2/2CV-isocommittor/plumed.dat
diff --git a/user-doc/tutorials/lugano-2/2CV-isocommittor/script.sh b/user-doc/tutorials/marvel-2/2CV-isocommittor/script.sh
similarity index 100%
rename from user-doc/tutorials/lugano-2/2CV-isocommittor/script.sh
rename to user-doc/tutorials/marvel-2/2CV-isocommittor/script.sh
diff --git a/user-doc/tutorials/lugano-2/2CV-isocommittor/start.gro b/user-doc/tutorials/marvel-2/2CV-isocommittor/start.gro
similarity index 100%
rename from user-doc/tutorials/lugano-2/2CV-isocommittor/start.gro
rename to user-doc/tutorials/marvel-2/2CV-isocommittor/start.gro
diff --git a/user-doc/tutorials/lugano-2/2CV-isocommittor/topol.top b/user-doc/tutorials/marvel-2/2CV-isocommittor/topol.top
similarity index 100%
rename from user-doc/tutorials/lugano-2/2CV-isocommittor/topol.top
rename to user-doc/tutorials/marvel-2/2CV-isocommittor/topol.top
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similarity index 100%
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--
GitLab
From 0935d48309520599b5408a2c16fe92407b56da78 Mon Sep 17 00:00:00 2001
From: Massimiliano Bonomi <massimiliano.bonomi@gmail.com>
Date: Mon, 15 Jul 2019 10:08:21 +0200
Subject: [PATCH 021/167] change name to Trieste tutorials
---
user-doc/tutorials/{a-trieste-1.txt => aaa-trieste-1.txt} | 0
user-doc/tutorials/{a-trieste-2.txt => aaa-trieste-2.txt} | 0
user-doc/tutorials/{a-trieste-3.txt => aaa-trieste-3.txt} | 0
user-doc/tutorials/{a-trieste-4.txt => aaa-trieste-4.txt} | 0
user-doc/tutorials/{a-trieste-5.txt => aaa-trieste-5.txt} | 0
user-doc/tutorials/{a-trieste-6.txt => aaa-trieste-6.txt} | 0
6 files changed, 0 insertions(+), 0 deletions(-)
rename user-doc/tutorials/{a-trieste-1.txt => aaa-trieste-1.txt} (100%)
rename user-doc/tutorials/{a-trieste-2.txt => aaa-trieste-2.txt} (100%)
rename user-doc/tutorials/{a-trieste-3.txt => aaa-trieste-3.txt} (100%)
rename user-doc/tutorials/{a-trieste-4.txt => aaa-trieste-4.txt} (100%)
rename user-doc/tutorials/{a-trieste-5.txt => aaa-trieste-5.txt} (100%)
rename user-doc/tutorials/{a-trieste-6.txt => aaa-trieste-6.txt} (100%)
diff --git a/user-doc/tutorials/a-trieste-1.txt b/user-doc/tutorials/aaa-trieste-1.txt
similarity index 100%
rename from user-doc/tutorials/a-trieste-1.txt
rename to user-doc/tutorials/aaa-trieste-1.txt
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similarity index 100%
rename from user-doc/tutorials/a-trieste-6.txt
rename to user-doc/tutorials/aaa-trieste-6.txt
--
GitLab
From 08f1109da7b559596ab1d9712eba74372c29759b Mon Sep 17 00:00:00 2001
From: Massimiliano Bonomi <massimiliano.bonomi@gmail.com>
Date: Mon, 15 Jul 2019 10:33:21 +0200
Subject: [PATCH 022/167] change PLUMED2 to PLUMED
---
user-doc/tutorials/belfast-1.txt | 10 +++++-----
user-doc/tutorials/marvel-1.txt | 22 +++++++++++-----------
2 files changed, 16 insertions(+), 16 deletions(-)
diff --git a/user-doc/tutorials/belfast-1.txt b/user-doc/tutorials/belfast-1.txt
index 77d71bad1..da1cdf84d 100644
--- a/user-doc/tutorials/belfast-1.txt
+++ b/user-doc/tutorials/belfast-1.txt
@@ -23,7 +23,7 @@ The <a href="tutorial-resources/belfast-1.tar.gz" download="belfast-1.tar.gz"> t
\section belfast-1-instructions Instructions
-PLUMED2 is a library that can be accessed by multiple codes adding a relatively simple and well documented interface.
+PLUMED is a library that can be accessed by multiple codes adding a relatively simple and well documented interface.
Once PLUMED is installed you can run a plumed executable that can be used for multiple purposes:
\verbatim
@@ -87,7 +87,7 @@ should be:
NOTE: the first line of the file COLVAR tells you what is the content of each column.
-In PLUMED2 the commands defined in the input files are executed in the same order in which they are written, this means that the
+In PLUMED the commands defined in the input files are executed in the same order in which they are written, this means that the
following input file is wrong:
\verbatim
@@ -184,7 +184,7 @@ Now 'ca' is not a virtual atom but a simple list of atoms.
Sometimes it can be useful to calculate properties of many similar collective variables at the same time, for example one can be interested
in calculating the properties of the distances between a group of atoms, or properties linked to the distribution of the dihedral angles
-of a chain and so on. In PLUMED2 this kind of collective variables fall under the name of MULTICOLVAR (cf. \ref mcolv.)
+of a chain and so on. In PLUMED this kind of collective variables fall under the name of MULTICOLVAR (cf. \ref mcolv.)
Here we are going to analyze the distances between CA carbons along the chain:
\verbatim
@@ -202,7 +202,7 @@ we have defined four collective variables that are calculated using the distance
collective variables are stored as components of the defined action 'dd': dd.mean, dd.min, dd.max,
dd.moment-2.
-The infrastructure of multicolvar has been used to develop many PLUMED2 collective variables as
+The infrastructure of multicolvar has been used to develop many PLUMED collective variables as
for example the set of Secondary Structure CVs (\ref ANTIBETARMSD, \ref PARABETARMSD and \ref ALPHARMSD).
\verbatim
@@ -246,7 +246,7 @@ system along that CV. Estimating the probability distribution of the conformatio
'sampling'.
In order to estimate a probability distribution one needs to make \ref HISTOGRAM from the calculated CVs.
-PLUMED2 includes the possibility of constructing a histogram from data both on the fly as well as a posteriori as we
+PLUMED includes the possibility of constructing a histogram from data both on the fly as well as a posteriori as we
are going to do now.
\verbatim
diff --git a/user-doc/tutorials/marvel-1.txt b/user-doc/tutorials/marvel-1.txt
index 9733ed092..a91ab49b2 100644
--- a/user-doc/tutorials/marvel-1.txt
+++ b/user-doc/tutorials/marvel-1.txt
@@ -27,24 +27,24 @@ The <a href="tutorial-resources/marvel-1.tar.gz" download="marvel-1.tar.gz"> tar
\section marvel-1-instructions Instructions
-PLUMED2 is a library that can be incorporated into many MD codes by adding a relatively simple and well documented interface.
-Once it is incorporated you can use PLUMED2 to perform a variety of different analyzes on the fly and to bias
-the sampling in the molecular dynamics engine. PLUMED2 can also, however, be used as a standalone code for analyzing trajectories.
-If you are using the code in this way you can, once PLUMED2 is compiled, run the plumed executable by issuing the command:
+PLUMED is a library that can be incorporated into many MD codes by adding a relatively simple and well documented interface.
+Once it is incorporated you can use PLUMED to perform a variety of different analyzes on the fly and to bias
+the sampling in the molecular dynamics engine. PLUMED can also, however, be used as a standalone code for analyzing trajectories.
+If you are using the code in this way you can, once PLUMED is compiled, run the plumed executable by issuing the command:
\verbatim
plumed <instructions>
\endverbatim
-Let's start by getting a feel for the range of calculations that we can use PLUMED2 to perform. Issue the following command now:
+Let's start by getting a feel for the range of calculations that we can use PLUMED to perform. Issue the following command now:
\verbatim
plumed --help
\endverbatim
-What is output when this command is run is a list of the tasks you can use PLUMED2 to perform. There are commands that allow you
+What is output when this command is run is a list of the tasks you can use PLUMED to perform. There are commands that allow you
to patch an MD code, commands that allow you to run molecular dynamics and commands that allow you to build the manual. In this
-tutorial we will mostly be using PLUMED2 to analyze trajectories, however. As such most of the calculations we will perform will be performed
+tutorial we will mostly be using PLUMED to analyze trajectories, however. As such most of the calculations we will perform will be performed
using the driver tool. Let's look at the options we can issue to plumed driver by issuing the following command:
\verbatim
@@ -53,10 +53,10 @@ plumed driver --help
As you can see we can do a number of things with plumed driver. For all of these options, however, we are going to need to write
a PLUMED input file. Before we get on to writing input files for PLUMED there is information \ref codes here which provides details
-on what the other PLUMED2 tools do and instructions for how to interface PLUMED with an MD code. You may like to look at this information
+on what the other PLUMED tools do and instructions for how to interface PLUMED with an MD code. You may like to look at this information
now or you might prefer to return after you have finished the exercises here.
-\subsection marvel-1-units PLUMED2's internal units
+\subsection marvel-1-units PLUMED's internal units
By default the PLUMED inputs and outputs quantities in the following units:
@@ -161,7 +161,7 @@ The fact that this quantity is stored in a variable is important as it ensures t
later in the input file. So in the second line above we print a quantity. What quantity should be printed? e2edist - the distance between atom 2 and atom 253. Easy!
So why does the second input, that has the order of these two commands reversed, not work? Well the variable e2edist has to be defined before it can be used
-because in PLUMED2 the commands are executed in the same order as they are defined in the input file. We thus cannot do anything with e2edist (i.e. \ref PRINT it)
+because in PLUMED the commands are executed in the same order as they are defined in the input file. We thus cannot do anything with e2edist (i.e. \ref PRINT it)
without first explaining how it is calculated.
This input demonstrates the key idea of the PLUMED syntax. Quantities calculated by commands such as \ref DISTANCE are given labels (e2edist) so that
@@ -354,7 +354,7 @@ ENDPLUMED
Try to copy this input now and to use it to analyze the trajectory you downloaded at the start of the exercise using the commands
described in section \ref marvel-1-introinput.
-Multicolvar is not just for \ref DISTANCES though. The infrastructure of multicolvar has been used to develop many PLUMED2 collective variables.
+Multicolvar is not just for \ref DISTANCES though. The infrastructure of multicolvar has been used to develop many PLUMED collective variables.
One interesting example is the set of Secondary Structure CVs (\ref ANTIBETARMSD, \ref PARABETARMSD and \ref ALPHARMSD). You can use the input
below to calculate the degree of anti-beta secondary structure in each of the trajectory frames by copying this input to a PLUMED input file
and by exploiting the commands to run driver that were described in section \ref marvel-1-introinput.
--
GitLab
From b92dcce4a606440e29bb05d82171e3ead8beb79f Mon Sep 17 00:00:00 2001
From: Massimiliano Bonomi <massimiliano.bonomi@gmail.com>
Date: Mon, 15 Jul 2019 13:33:59 +0200
Subject: [PATCH 023/167] first draft of hands-on session I
---
user-doc/tutorials/aa-lugano-1.txt | 285 +++++++++++++++++++++++++++++
1 file changed, 285 insertions(+)
create mode 100644 user-doc/tutorials/aa-lugano-1.txt
diff --git a/user-doc/tutorials/aa-lugano-1.txt b/user-doc/tutorials/aa-lugano-1.txt
new file mode 100644
index 000000000..6d2c084ba
--- /dev/null
+++ b/user-doc/tutorials/aa-lugano-1.txt
@@ -0,0 +1,285 @@
+/**
+\page lugano-1 Lugano tutorial: Introduction to PLUMED syntax and analyzing CVs
+
+\section lugano-1-aims Aims
+
+The aim of this tutorial is to introduce you to the PLUMED syntax. We will go through the writing of input files to calculate
+and print simple collective variables on a pre-calculated trajectory.
+
+\section lugano-1-lo Learning Outcomes
+
+Once this tutorial is completed, students will be able to:
+
+- TODO
+- Write a simple PLUMED input file and use it with the PLUMED \ref driver to analyze a trajectory.
+- Use the \ref GROUP keyword to make the input file compact and easy to read and to quickly build complex atom groups.
+- Print collective variables such as distances
+ (\ref DISTANCE), torsional angles (\ref TORSION), gyration radius (\ref GYRATION), and RMSD (\ref RMSD) using the \ref PRINT action.
+- Learn how to use \ref MOLINFO shortcuts
+- Take care of periodic boundary conditions within PLUMED using \ref WHOLEMOLECULES and be able to verify the result with \ref DUMPATOMS.
+
+
+\section lugano-1-resources Resources
+
+The reference trajectories and other files needed for the exercises proposed in this tutorial
+can be downloaded from `github` using the following command:
+
+\verbatim
+wget https://github.com/plumed/lugano2019/raw/master/handson_1/handson_1.tgz
+\endverbatim
+
+The zip archive contains the following files:
+- GB1_native.pdb : A PDB file with the native structure of the GB1 protein.
+- traj-whole.xtc: A trajectory in xtc format. To make the exercise easier, GB1 has been made whole already.
+- traj-broken.xtc: The same trajectory as it was originally produced by GROMACS. Here GB1 is broken by periodic boundary conditions and should be fixed.
+
+This tutorial has been tested on a pre-release version of PLUMED 2.6. However, it should also work with PLUMED version 2.5.
+
+\section lugano-1-instructions Instructions
+
+PLUMED is a library that can be incorporated into many MD codes by adding a relatively simple and well documented interface.
+Once it is incorporated you can use PLUMED to perform a variety of different analyzes on the fly and to bias
+the sampling in the molecular dynamics engine. PLUMED can also, however, be used as a standalone code for analyzing trajectories.
+If you are using the code in this way you can, once PLUMED is compiled, run the plumed executable by issuing the command:
+
+\verbatim
+plumed <instructions>
+\endverbatim
+
+Let's start by getting a feel for the range of calculations that we can use PLUMED to perform. Issue the following command now:
+
+\verbatim
+plumed --help
+\endverbatim
+
+What is output when this command is run is a list of the tasks you can use PLUMED to perform. There are commands that allow you
+to patch an MD code, commands that allow you to run molecular dynamics and commands that allow you to build the manual. In this
+tutorial we will mostly be using PLUMED to analyze trajectories, however. As such most of the calculations we will perform will be performed
+using the driver tool. Let's look at the options we can issue to plumed driver by issuing the following command:
+
+\verbatim
+plumed driver --help
+\endverbatim
+
+As you can see we can do a number of things with plumed driver. For all of these options, however, we are going to need to write
+a PLUMED input file. The syntax of the PLUMED input file is the same that we will use later to run enhanced sampling simulations,
+so all the things that you will learn now will be useful later when you will run PLUMED coupled to an MD code.
+In the following we are going to see how to write an input file for PLUMED.
+
+\subsection lugano-1-units PLUMED's internal units
+
+By default the PLUMED inputs and outputs quantities in the following units:
+
+- Energy - kJ/mol
+- Length - nanometers
+- Time - picoseconds
+
+If you want to change these units you can do this using the \ref UNITS keyword.
+
+\section lugano-1-structure The syntax of the PLUMED input file
+
+The main goal of PLUMED is to compute collective variables, which are complex descriptors than can be used
+to analyze a conformational change or a chemical reaction. This can be done either on-the-fly during
+molecular dynamics or a posteriori, using PLUMED as a post-processing tool.
+In both cases one, should create an input file with a specific PLUMED syntax. A sample input file is below:
+
+\plumedfile
+# Compute distance between atoms 1 and 10.
+# Atoms are ordered as in the trajectory files and their numbering starts from 1.
+# The distance is called "d" for future reference.
+d: DISTANCE ATOMS=1,10
+
+# Create a virtual atom in the center between atoms 20 and 30.
+# The virtual atom only exists within PLUMED and is called "center" for future reference.
+center: CENTER ATOMS=20,30
+
+# Compute the torsional angle between atoms 1, 10, 20, and center.
+# Notice that virtual atoms can be used as real atoms here.
+# The angle is called "phi" for future reference.
+phi1: TORSION ATOMS=1,10,20,center
+
+# the same CV defined before can be split into multiple line
+TORSION ...
+LABEL=phi2
+ATOMS=1,10,20,center
+...
+
+# Print d every 10 step on a file named "COLVAR1".
+PRINT ARG=d STRIDE=10 FILE=COLVAR1
+
+# Print phi1 and phi2 on another file names "COLVAR2" every 100 steps.
+PRINT ARG=phi1,phi2 STRIDE=100 FILE=COLVAR2
+\endplumedfile
+
+In the input file above, each line defines a so-called action. An action could either compute a distance,
+or the center between two or more atoms, or print some value on a file. Each action supports a number of keywords,
+whose value is specified. Action names are highlighted in green and, clicking on them, you can go to the
+corresponding page in the manual that contains a detailed description for each keyword.
+Actions that support the keyword `STRIDE` are those that determine how frequently things are to be done.
+Notice that the default value for `STRIDE` is always 1. In the example above, omitting `STRIDE` keywords
+the corresponding COLVAR files would have been written for every frame of the analyzed trajectory.
+All the other actions in the example above do not
+support the `STRIDE` keyword and are only calculated when requested. That is, `d` will be computed
+every 10 frames, and `phi1` and `phi2` every 100 frames.
+In short, you can think that for every snapshot in the trajectory that you are analyzing PLUMED
+is going to execute all the listed actions, though some of them are optimized out when `STRIDE` is different from 1.
+
+Variables should be given a name (in the example above, `d`, `phi1`, and `phi2`), which is
+then used to refer to these variables.
+Lists of atoms should be provided as
+comma separated numbers, with no space. Virtual atoms can be created and assigned a name for later use.
+
+You can find more information on the PLUMED syntax
+at \ref Syntax page of the manual. The complete documentation for all the supported
+collective variables can be found at the \ref colvarintro page.
+
+\section lugano-1-ex Exercises
+
+
+\subsection lugano-1-ex-1 Exercise 1: Computing and printing simple collective variables
+
+To analyze the trajectories provided here, you should:
+- Create a PLUMED input file with a text editor (let us call it `plumed.dat`) similar to the one above.
+- Run the command `plumed driver --mf_xtc traj.xtc --plumed plumed.dat`.
+
+Here `traj.xtc` is the trajectory that you want to analyze. Notice that \ref driver
+can read multiple file formats using embedded molfile plugins from VMD (that's where the `mf` letters come from).
+
+Notice that you can also visualize trajectories with VMD directly. Trajectory `traj-whole.xtc` can be visualized with
+the command `vmd GB1_native.pdb traj-whole.xtc`.
+
+In this exercise, we will make practice with computing and printing collective variables.
+
+
+\subsection lugano-1-ex-2 Exercise 2: MOLINFO shortcuts
+
+In the previous sections we have seen how we can use PLUMED to calculate distances and how by plotting these distances we can begin to simplify the
+high dimensional data contained in a trajectory. Obviously, calculating a \ref DISTANCE is not always the best way to simplify the information contained
+in a trajectory and we often find we have to work with other more-complex quantities. PLUMED thus started as a library that was used to gather all the various
+implementations people had written for different collective variables (CVs) that people had used to "analyze" trajectories over the years (analyze is in
+inverted commas here because, as you will see if you continue to use PLUMED, we use CVs to do much more than simply analyze trajectories).
+Now we will not have time to go over all the quantities that can be calculated in this tutorial. Once you understand the basic principles, however, you
+should be able to use the manual to work out how to calculate other quantities of interest. With this in mind then lets learn how to calculate
+a \ref TORSION. As with \ref DISTANCE the atoms that we specify in our \ref TORSION command can be real or virtual. In the example below two
+real atoms and a virtual atom are used:
+
+\verbatim
+first: CENTER ATOMS=1-6
+last: CENTER ATOMS=251-256
+cvtor: TORSION ATOMS=first,102,138,last
+
+PRINT ARG=cvtor STRIDE=1 FILE=COLVAR
+
+ENDPLUMED
+\endverbatim
+
+Copy this input to a PLUMED input file and use it to analyze the trajectory you downloaded at the start of this exercise by using the commands
+described in section \ref lugano-1-introinput then plot the CV output using gnuplot.
+
+As you can hopefully see calculating \ref TORSION values and other CVs is no more difficult than calculating \ref DISTANCE values. In fact it is
+easier as generally when you calculate the torsion angles of a protein you often wish to calculate particular, named torsion angles (i.e. the \f$\phi\f$ and \f$\psi\f$
+angles). The \ref MOLINFO command makes it particularly easy to do this. For instance suppose that you want to calculate and print the \f$\phi\f$ angle
+in the sixth residue of the protein and the \f$\psi\f$ angle in the eighth residue of the protein. You can do so using the following input:
+
+\verbatim
+MOLINFO STRUCTURE=template.pdb
+phi6: TORSION ATOMS=@phi-6
+psi8: TORSION ATOMS=@psi-8
+PRINT ARG=phi6,psi8 FILE=colvar
+\endverbatim
+
+Copy this input to a PLUMED input file and use it to analyze the trajectory you downloaded at the start of this exercise by using the commands
+described in section \ref lugano-1-introinput then plot the CV output using gnuplot. Notice that you will need the template.pdb file you downloaded
+at the start of this exercise in order for this to run.
+
+
+\subsection lugano-1-ex-3 Exercise 3: Virtual atoms
+
+When calculating many collective variables it is useful to not think in terms of calculating them directly based on the positions of a number of atoms.
+It is useful to instead think of them as being calculated from the position of one or more virtual atoms whose positions are generated based on the position
+of a collection of other atoms. For example you might want to calculate the distance between the center of masses of two molecules. In this case it is useful
+to calculate the two positions of the centers of mass first and to then calculate the distance between the centers of mass. The PLUMED input that you would use
+for such a calculation reflects this way of thinking. An example of a PLUMED input that can be used to perform this sort of calculation is shown below:
+
+\verbatim
+
+# geometric center of mass of first residue
+first: CENTER ATOMS=1,2,3,4,5,6,7,8
+# geometric center of last residue
+last: CENTER ATOMS=427-436
+
+d1: DISTANCE ATOMS=first,last
+d2: DISTANCE ATOMS=first,last NOPBC
+
+PRINT ARG=d1,d2 STRIDE=1 FILE=COLVAR
+
+ENDPLUMED
+\endverbatim
+
+Make a PLUMED input containing the above input and execute it on the trajectory `traj-broken.xtc` by making use of the following command:
+
+\verbatim
+plumed driver --mf_xtc traj-broken.xtc --plumed plumed.dat
+\endverbatim
+
+Before we turn to analyzing what is output from this calculation there are a few things to note about this input file. Firstly, I should describe what this file
+instructs PLUMED to do. It tells PLUMED to:
+
+1. calculate the position of the Virtual Atom 'first' as the \ref CENTER of atoms from 1 to 8;
+2. calculate the position of the Virtual Atom 'last' as the \ref CENTER of atoms from 427 to 436;
+3. calculate the distance between the two atoms 'first' and 'last' and saves it in 'd1';
+4. calculate the distance (ignoring periodic boundary conditions) between the two atoms 'first' and 'last' and saves it in 'd2';
+5. print the content of 'd1' and 'd2' in the file COLVAR for every frame of the trajectory
+
+Notice that in the input above we have used two different ways of writing the atoms used in the \ref CENTER calculation:
+
+1. ATOMS=1,2,3,4,5,6,7,8 is the explicit list of the atoms we need
+2. ATOMS=427-436 is the range of atoms needed
+
+Notice also that ranges of atoms can be defined with a stride which can also be negative as shown by the commands below, which are both equivalent:
+
+3. ATOMS=from,to:by (i.e.: 427-436:2)
+4. ATOMS=to,from:-by (i.e.: 436-427:-2)
+
+Lets now return to the business of analyzing what was output by the calculation. Lets begin by looking at the contents of the COLVAR file that was output.
+When you do so you should find that the first few lines of this file read:
+
+\verbatim
+#! FIELDS time e2edist comdist
+ 0.000000 2.516315 2.464043
+\endverbatim
+
+Lets now plot contents of the COLVAR file so we can compare the behavior of the distance between the
+centers of the mass of the two terminal residues in this trajectory, with and without accounting for periodic boundary conditions. To plot this data
+issue the following commands:
+
+\verbatim
+gnuplot
+p 'COLVAR' u 1:2 w l, '' u 1:3 w l
+\endverbatim
+
+Given what you observe for the behavior of these two distance what do you now expect to see in the trajectory? Let's look at the trajectory to see if
+we are right. To look at the trajectory issue the following commands:
+
+\verbatim
+vmd template.pdb trajectory-short.xyz
+\endverbatim
+
+\subsection lugano-1-ex-4 Exercise 4: Taking care of periodic boundary conditions
+
+
+\subsection lugano-1-ex-5 Exercise 5: Using CVs that measure the distance from a reference conformation
+
+
+\subsection lugano-1-ex-6 Exercise 6: Creating your own CV directly in the PLUMED input file
+
+
+
+
+*/
+
+link: @subpage lugano-1
+
+description: This tutorial explains the syntax of the PLUMED input file and how to use PLUMED to analyze CVs
+
+additional-files: lugano-1
--
GitLab
From a234a7143a1130c08752c74fd4abff000a797a51 Mon Sep 17 00:00:00 2001
From: Massimiliano Bonomi <massimiliano.bonomi@gmail.com>
Date: Mon, 15 Jul 2019 13:43:41 +0200
Subject: [PATCH 024/167] learning outcomes - hands-on I
---
user-doc/tutorials/aa-lugano-1.txt | 7 +++----
1 file changed, 3 insertions(+), 4 deletions(-)
diff --git a/user-doc/tutorials/aa-lugano-1.txt b/user-doc/tutorials/aa-lugano-1.txt
index 6d2c084ba..2446ecdaf 100644
--- a/user-doc/tutorials/aa-lugano-1.txt
+++ b/user-doc/tutorials/aa-lugano-1.txt
@@ -10,14 +10,13 @@ and print simple collective variables on a pre-calculated trajectory.
Once this tutorial is completed, students will be able to:
-- TODO
- Write a simple PLUMED input file and use it with the PLUMED \ref driver to analyze a trajectory.
-- Use the \ref GROUP keyword to make the input file compact and easy to read and to quickly build complex atom groups.
- Print collective variables such as distances
(\ref DISTANCE), torsional angles (\ref TORSION), gyration radius (\ref GYRATION), and RMSD (\ref RMSD) using the \ref PRINT action.
-- Learn how to use \ref MOLINFO shortcuts
+- Use \ref MOLINFO shortcuts
+- Define and use virtual atoms, such as \ref CENTER
- Take care of periodic boundary conditions within PLUMED using \ref WHOLEMOLECULES and be able to verify the result with \ref DUMPATOMS.
-
+- Write their own CVs directly in the input file using the \ref COMBINE action
\section lugano-1-resources Resources
--
GitLab
From 78a74d007db58796611402cfb4b4b1143dc76092 Mon Sep 17 00:00:00 2001
From: Massimiliano Bonomi <massimiliano.bonomi@gmail.com>
Date: Mon, 15 Jul 2019 14:41:37 +0200
Subject: [PATCH 025/167] exercise 1 - hands-on I
---
user-doc/tutorials/aa-lugano-1.txt | 92 +++++++++++++++++++++---------
1 file changed, 64 insertions(+), 28 deletions(-)
diff --git a/user-doc/tutorials/aa-lugano-1.txt b/user-doc/tutorials/aa-lugano-1.txt
index 2446ecdaf..b8ac80977 100644
--- a/user-doc/tutorials/aa-lugano-1.txt
+++ b/user-doc/tutorials/aa-lugano-1.txt
@@ -11,12 +11,12 @@ and print simple collective variables on a pre-calculated trajectory.
Once this tutorial is completed, students will be able to:
- Write a simple PLUMED input file and use it with the PLUMED \ref driver to analyze a trajectory.
-- Print collective variables such as distances
+- Print collective variables such as distances.
(\ref DISTANCE), torsional angles (\ref TORSION), gyration radius (\ref GYRATION), and RMSD (\ref RMSD) using the \ref PRINT action.
-- Use \ref MOLINFO shortcuts
-- Define and use virtual atoms, such as \ref CENTER
+- Use \ref MOLINFO shortcuts.
+- Define and use virtual atoms, such as \ref CENTER.
- Take care of periodic boundary conditions within PLUMED using \ref WHOLEMOLECULES and be able to verify the result with \ref DUMPATOMS.
-- Write their own CVs directly in the input file using the \ref COMBINE action
+- Write their own CVs directly in the input file using the \ref COMBINE action.
\section lugano-1-resources Resources
@@ -137,18 +137,70 @@ collective variables can be found at the \ref colvarintro page.
\subsection lugano-1-ex-1 Exercise 1: Computing and printing simple collective variables
+In this exercise, we will make practice with computing and printing collective variables.
To analyze the trajectories provided here, you should:
- Create a PLUMED input file with a text editor (let us call it `plumed.dat`) similar to the one above.
-- Run the command `plumed driver --mf_xtc traj.xtc --plumed plumed.dat`.
-
-Here `traj.xtc` is the trajectory that you want to analyze. Notice that \ref driver
-can read multiple file formats using embedded molfile plugins from VMD (that's where the `mf` letters come from).
+- Run the command `plumed driver` command (see below)
-Notice that you can also visualize trajectories with VMD directly. Trajectory `traj-whole.xtc` can be visualized with
+Notice that you can also visualize trajectories with VMD directly.
+For example, the trajectory `traj-whole.xtc` can be visualized with
the command `vmd GB1_native.pdb traj-whole.xtc`.
-In this exercise, we will make practice with computing and printing collective variables.
+Let's prepare a PLUMED input file that calculates
+- The gyration radius of all CA protein atoms (\ref GYRATION). Look in the `GB1_native.pdb` file
+ to retrieve the list of indexes of the CA atoms.
+- The total number of contacts (\ref COORDINATION) between all protein CA atoms.
+ For \ref COORDINATION, set reference distance `R_0` to 8.0 A (be careful with units!!).
+
+Here you can find a sample `plumed.dat` file that you can use as a template.
+Whenever you see an highlighted \highlight{FILL} string, this is a string that you should replace.
+\plumedfile
+# Compute gyration radius on CA atoms:
+r: GYRATION ATOMS=__FILL__
+
+# Compute number of contacts between CA atoms
+co: COORDINATION GROUPA=__FILL__ R_0=__FILL__
+
+# Print the collective variables on COLVAR file every step
+PRINT ARG=r,co FILE=COLVAR STRIDE=__FILL__
+\endplumedfile
+
+Once your `plumed.dat` file is complete, you can use it with the following command
+\verbatim
+> plumed driver --plumed plumed.dat --mf_xtc traj-broken.xtc
+\endverbatim
+
+Scroll in your terminal to read the PLUMED log. As you can see,
+PLUMED gives a lot of feedback about the input that he is reading. There's the
+place where you can check if PLUMED understood correctly your input.
+
+The command above will create a `COLVAR` file like this one:
+\verbatim
+#! FIELDS time r co
+ 0.000000 2.458704 165.184127
+ 1.000000 2.341932 164.546604
+ 2.000000 2.404708 162.606975
+ 3.000000 2.454297 143.850122
+ 4.000000 2.569342 147.110408
+ 5.000000 2.304027 163.608703
+\endverbatim
+Notice that the first line informs you about the content of each column.
+
+__In case you obtain different numbers, check your input, you might have made some mistake!__
+
+This file can then be shown with `gnuplot`
+\verbatim
+gnuplot> p "COLVAR" u 1:2, "" u 1:3
+\endverbatim
+
+Now, look at what happens if you run the exercise twice. The second time, PLUMED
+will *back up* the previously produced file so as not to overwrite it.
+You can also *concatenate* your files by using the action \ref RESTART at the beginning
+of your input file.
+
+Finally, let's try to use the same input file with `traj-whole.xtc` and examine the results.
+Did you find the same results as with the previous trajectory? Why?
\subsection lugano-1-ex-2 Exercise 2: MOLINFO shortcuts
@@ -243,26 +295,10 @@ Notice also that ranges of atoms can be defined with a stride which can also be
Lets now return to the business of analyzing what was output by the calculation. Lets begin by looking at the contents of the COLVAR file that was output.
When you do so you should find that the first few lines of this file read:
-\verbatim
-#! FIELDS time e2edist comdist
- 0.000000 2.516315 2.464043
-\endverbatim
-
-Lets now plot contents of the COLVAR file so we can compare the behavior of the distance between the
-centers of the mass of the two terminal residues in this trajectory, with and without accounting for periodic boundary conditions. To plot this data
-issue the following commands:
+ANALIZE OUTPUT -> repeat with traj-whole.xtc. Comment about differences.
-\verbatim
-gnuplot
-p 'COLVAR' u 1:2 w l, '' u 1:3 w l
-\endverbatim
+Finally, let's repeat Exercise 2 and use the \ref GROUP virtual atom to specify the list of CA atoms. Pretty convenient, right?
-Given what you observe for the behavior of these two distance what do you now expect to see in the trajectory? Let's look at the trajectory to see if
-we are right. To look at the trajectory issue the following commands:
-
-\verbatim
-vmd template.pdb trajectory-short.xyz
-\endverbatim
\subsection lugano-1-ex-4 Exercise 4: Taking care of periodic boundary conditions
--
GitLab
From 7757d9cb82965894374bba245cb560fa0fdf7787 Mon Sep 17 00:00:00 2001
From: Massimiliano Bonomi <massimiliano.bonomi@gmail.com>
Date: Tue, 16 Jul 2019 08:13:58 +0200
Subject: [PATCH 026/167] completed exercise 1,2,3 of hands-on I
---
user-doc/tutorials/aa-lugano-1.txt | 82 +++++++++++-------------------
1 file changed, 30 insertions(+), 52 deletions(-)
diff --git a/user-doc/tutorials/aa-lugano-1.txt b/user-doc/tutorials/aa-lugano-1.txt
index b8ac80977..cdef65061 100644
--- a/user-doc/tutorials/aa-lugano-1.txt
+++ b/user-doc/tutorials/aa-lugano-1.txt
@@ -189,7 +189,7 @@ Notice that the first line informs you about the content of each column.
__In case you obtain different numbers, check your input, you might have made some mistake!__
-This file can then be shown with `gnuplot`
+This file can then be visualized using `gnuplot`
\verbatim
gnuplot> p "COLVAR" u 1:2, "" u 1:3
\endverbatim
@@ -204,56 +204,38 @@ Did you find the same results as with the previous trajectory? Why?
\subsection lugano-1-ex-2 Exercise 2: MOLINFO shortcuts
-In the previous sections we have seen how we can use PLUMED to calculate distances and how by plotting these distances we can begin to simplify the
-high dimensional data contained in a trajectory. Obviously, calculating a \ref DISTANCE is not always the best way to simplify the information contained
-in a trajectory and we often find we have to work with other more-complex quantities. PLUMED thus started as a library that was used to gather all the various
-implementations people had written for different collective variables (CVs) that people had used to "analyze" trajectories over the years (analyze is in
-inverted commas here because, as you will see if you continue to use PLUMED, we use CVs to do much more than simply analyze trajectories).
-Now we will not have time to go over all the quantities that can be calculated in this tutorial. Once you understand the basic principles, however, you
-should be able to use the manual to work out how to calculate other quantities of interest. With this in mind then lets learn how to calculate
-a \ref TORSION. As with \ref DISTANCE the atoms that we specify in our \ref TORSION command can be real or virtual. In the example below two
-real atoms and a virtual atom are used:
+PLUMED provides some shortcuts to select atoms with specific properties.
+To use this feature, you should specify the \ref MOLINFO action along with a reference
+pdb file.
-\verbatim
-first: CENTER ATOMS=1-6
-last: CENTER ATOMS=251-256
-cvtor: TORSION ATOMS=first,102,138,last
-
-PRINT ARG=cvtor STRIDE=1 FILE=COLVAR
-
-ENDPLUMED
-\endverbatim
-
-Copy this input to a PLUMED input file and use it to analyze the trajectory you downloaded at the start of this exercise by using the commands
-described in section \ref lugano-1-introinput then plot the CV output using gnuplot.
-
-As you can hopefully see calculating \ref TORSION values and other CVs is no more difficult than calculating \ref DISTANCE values. In fact it is
-easier as generally when you calculate the torsion angles of a protein you often wish to calculate particular, named torsion angles (i.e. the \f$\phi\f$ and \f$\psi\f$
-angles). The \ref MOLINFO command makes it particularly easy to do this. For instance suppose that you want to calculate and print the \f$\phi\f$ angle
-in the sixth residue of the protein and the \f$\psi\f$ angle in the eighth residue of the protein. You can do so using the following input:
-
-\verbatim
-MOLINFO STRUCTURE=template.pdb
-phi6: TORSION ATOMS=@phi-6
-psi8: TORSION ATOMS=@psi-8
-PRINT ARG=phi6,psi8 FILE=colvar
-\endverbatim
+Let's try to use this functionality to calculate the backbone dihedral angle phi of residue 2
+of GB1. This CV is defined by the action \ref TORSION and a set of 4 atoms. For residue `i`,
+the dihedral phi is defined by these atoms: C(i-1),N(i),CA(i),C(i).
+After consulting the manual and inspecting GB1_native.pdb, let's define the dihedral angle
+in question in two different ways: using the \ref MOLINFO shortcut to define psi of residue 2
+and with an explicit list of 4 atoms.
-Copy this input to a PLUMED input file and use it to analyze the trajectory you downloaded at the start of this exercise by using the commands
-described in section \ref lugano-1-introinput then plot the CV output using gnuplot. Notice that you will need the template.pdb file you downloaded
-at the start of this exercise in order for this to run.
+\plumedfile
+MOLINFO STRUCTURE=__FILL__
+t1: TORSION ATOMS=__FILL__
+t2: TORSION ATOMS=__FILL__
+PRINT ARG=__FILL__ FILE=COLVAR STRIDE=10
+\endplumedfile
+After completing the PLUMED input file above, let's use it to analyze the trajectory `traj-whole.xtc` that you downloaded at the start of this exercise. Now, let's plot the trajectory of the two CVs above.
+If you executed this exercise correctly, these two trajectories should be identical.
\subsection lugano-1-ex-3 Exercise 3: Virtual atoms
-When calculating many collective variables it is useful to not think in terms of calculating them directly based on the positions of a number of atoms.
-It is useful to instead think of them as being calculated from the position of one or more virtual atoms whose positions are generated based on the position
-of a collection of other atoms. For example you might want to calculate the distance between the center of masses of two molecules. In this case it is useful
-to calculate the two positions of the centers of mass first and to then calculate the distance between the centers of mass. The PLUMED input that you would use
-for such a calculation reflects this way of thinking. An example of a PLUMED input that can be used to perform this sort of calculation is shown below:
+Sometimes, when calculating a CV, you may not want to use the positions of a number of atoms directly.
+Instead you may want to define a virtual atom whose position is generated based on the positions
+of a collection of other atoms. For example you might want to use the center of mass (\ref COM) or
+the geometric center (\ref CENTER) of a group of atoms.
-\verbatim
+In this exercise, you will learn how to specify virtual atoms and later use them to define a CV.
+Let's start by having a look at the PLUMED input file below.
+\plumedfile
# geometric center of mass of first residue
first: CENTER ATOMS=1,2,3,4,5,6,7,8
# geometric center of last residue
@@ -263,9 +245,7 @@ d1: DISTANCE ATOMS=first,last
d2: DISTANCE ATOMS=first,last NOPBC
PRINT ARG=d1,d2 STRIDE=1 FILE=COLVAR
-
-ENDPLUMED
-\endverbatim
+\endplumedfile
Make a PLUMED input containing the above input and execute it on the trajectory `traj-broken.xtc` by making use of the following command:
@@ -292,12 +272,11 @@ Notice also that ranges of atoms can be defined with a stride which can also be
3. ATOMS=from,to:by (i.e.: 427-436:2)
4. ATOMS=to,from:-by (i.e.: 436-427:-2)
-Lets now return to the business of analyzing what was output by the calculation. Lets begin by looking at the contents of the COLVAR file that was output.
-When you do so you should find that the first few lines of this file read:
+Let's now analyze the output of the calculation by plotting the time series of the two CVs.
+Are they identical? What do you think is happening in those frames in which the two CVs are different?
-ANALIZE OUTPUT -> repeat with traj-whole.xtc. Comment about differences.
-
-Finally, let's repeat Exercise 2 and use the \ref GROUP virtual atom to specify the list of CA atoms. Pretty convenient, right?
+You can repeat the same analysis on `traj-whole.xtc` and compare with the previous trajectory.
+Are the results identical?
\subsection lugano-1-ex-4 Exercise 4: Taking care of periodic boundary conditions
@@ -310,7 +289,6 @@ Finally, let's repeat Exercise 2 and use the \ref GROUP virtual atom to specify
-
*/
link: @subpage lugano-1
--
GitLab
From b4c53d925f621c1a518108379414dd44b61fcc6c Mon Sep 17 00:00:00 2001
From: Massimiliano Bonomi <massimiliano.bonomi@gmail.com>
Date: Tue, 16 Jul 2019 09:12:50 +0200
Subject: [PATCH 027/167] add exercise 4 - hands-on I
---
user-doc/tutorials/aa-lugano-1.txt | 47 ++++++++++++++++++++++++++++++
1 file changed, 47 insertions(+)
diff --git a/user-doc/tutorials/aa-lugano-1.txt b/user-doc/tutorials/aa-lugano-1.txt
index cdef65061..20e3a615b 100644
--- a/user-doc/tutorials/aa-lugano-1.txt
+++ b/user-doc/tutorials/aa-lugano-1.txt
@@ -281,6 +281,53 @@ Are the results identical?
\subsection lugano-1-ex-4 Exercise 4: Taking care of periodic boundary conditions
+As you should have noticed, in this tutorial we are working with two different trajectories of
+the GB1 protein:
+- traj-broken.xtc: the original GROMACS trajectory in which GB1 is broken by periodic boundary conditions
+- traj-whole.xtc: the trajectory processed by the `gmx trjconv` utility to fix PBCs discontinuities
+
+In many PLUMED CVs, PBCs are automatically taken into account unless a special option (\ref NOPBC) is used.
+In this way, the user can work directly with the raw trajectory `traj-broken.xtc`.
+Alternatively, PLUMED can reconstruct internally the coordinates of the system and thus fix discontinuities due to PBCs.
+In order to do so, the \ref WHOLEMOLECULES action should be used.
+
+In this exercise, we will learn how to use the \ref WHOLEMOLECULES action.
+Let's ask PLUMED to internally make the structure of GB1 whole and print the new atoms positions
+on a new file, called `dump.gro`, every 10 steps.
+
+\plumedfile
+# let's use the range syntax to specify all GB1 atoms
+WHOLEMOLECULES ENTITY0=__FILL__
+DUMPATOMS FILE=dump.gro STRIDE=__FILL__
+\endplumedfile
+
+Once your `plumed.dat` file is complete, you can use it with the following command
+\verbatim
+> plumed driver --plumed plumed.dat --mf_xtc traj-broken.xtc
+\endverbatim
+
+and look at the output file with vmd. Have PBCs been fixed?
+
+At this point, we can repeat \ref lugano-1-ex-3 after adding the \ref WHOLEMOLECULES action
+at the beginning of the PLUMED input file:
+
+\plumedfile
+# make protein whole
+WHOLEMOLECULES ENTITY0=__FILL__
+
+# geometric center of mass of first residue
+first: CENTER ATOMS=1,2,3,4,5,6,7,8
+# geometric center of last residue
+last: CENTER ATOMS=427-436
+
+d1: DISTANCE ATOMS=first,last
+d2: DISTANCE ATOMS=first,last NOPBC
+
+PRINT ARG=d1,d2 STRIDE=1 FILE=COLVAR
+\endplumedfile
+
+We can now visualize the timeline of the two CVs and compare it with the results of
+\ref lugano-1-ex-3. Which CVs are identical and which are not? Why?
\subsection lugano-1-ex-5 Exercise 5: Using CVs that measure the distance from a reference conformation
--
GitLab
From 2bd4a651975f9cc10fa066e0bb961a495490ba6e Mon Sep 17 00:00:00 2001
From: Massimiliano Bonomi <massimiliano.bonomi@gmail.com>
Date: Tue, 16 Jul 2019 10:20:30 +0200
Subject: [PATCH 028/167] exercise 5 - hands-on I
---
user-doc/tutorials/aa-lugano-1.txt | 39 ++++++++++++++++++++++++++++++
1 file changed, 39 insertions(+)
diff --git a/user-doc/tutorials/aa-lugano-1.txt b/user-doc/tutorials/aa-lugano-1.txt
index 20e3a615b..15d375380 100644
--- a/user-doc/tutorials/aa-lugano-1.txt
+++ b/user-doc/tutorials/aa-lugano-1.txt
@@ -331,6 +331,45 @@ We can now visualize the timeline of the two CVs and compare it with the results
\subsection lugano-1-ex-5 Exercise 5: Using CVs that measure the distance from a reference conformation
+In many cases, it is useful to define a CV that quantifies the distance of the system from a reference conformation. In PLUMED, this can be achieved using a variety of different CVs.
+Please, have a look <a href="../../user-doc/html/dists.html"> here </a>
+for more info.
+
+In this exercise, we will learn how to use the \ref RMSD and \ref DRMSD CVs.
+In order to do so, we need to edit a reference pdb file and identify:
+- for \ref RMSD, the atoms that you want to use for alignment and RMSD calculation
+- for \ref DRMSD, the atoms that you want to use for the DRMSD calculation
+
+Please refer to the manual to understand how to specify the atoms needed to calculate
+the CA-RMSD and CA-DRMSD with respect to the native GB1 structure.
+After editing the reference pdb file, please complete the following input file:
+
+\plumedfile
+# RMSD on CA atoms
+rmsd: RMSD REFERENCE=__FILL__
+
+# DRMSD on CA atoms
+drmsd: DRMSD REFERENCE=__FILL__
+
+# print both CVs to file
+PRINT ARG=__FILL__ STRIDE=1 FILE=COLVAR
+\endplumedfile
+
+Once your `plumed.dat` file is complete, you can use it with the following command
+\verbatim
+> plumed driver --plumed plumed.dat --mf_xtc traj-broken.xtc
+\endverbatim
+
+and also on the trajectory file in which PBCs have been fixed:
+
+\verbatim
+> plumed driver --plumed plumed.dat --mf_xtc traj-whole.xtc
+\endverbatim
+
+Can you comment the results obtained and the differences - if any - between the two trajectories?
+What is happening to the protein during the course of the simulation? Are the two metrics,
+\ref RMSD and \ref DRMSD, equivalent?
+
\subsection lugano-1-ex-6 Exercise 6: Creating your own CV directly in the PLUMED input file
--
GitLab
From d141e1908fc39d3b34b03e2a27a31212d084ecd5 Mon Sep 17 00:00:00 2001
From: Massimiliano Bonomi <massimiliano.bonomi@gmail.com>
Date: Tue, 16 Jul 2019 11:34:51 +0200
Subject: [PATCH 029/167] final exercise for hands-on I
---
user-doc/tutorials/aa-lugano-1.txt | 41 ++++++++++++++++++++++++++++++
1 file changed, 41 insertions(+)
diff --git a/user-doc/tutorials/aa-lugano-1.txt b/user-doc/tutorials/aa-lugano-1.txt
index 15d375380..7b7a8f41f 100644
--- a/user-doc/tutorials/aa-lugano-1.txt
+++ b/user-doc/tutorials/aa-lugano-1.txt
@@ -373,6 +373,47 @@ What is happening to the protein during the course of the simulation? Are the tw
\subsection lugano-1-ex-6 Exercise 6: Creating your own CV directly in the PLUMED input file
+In PLUMED, you can define your own CV directly in the input file by writing it as a function
+of existing CVs using the \ref CUSTOM action. PLUMED will then automatically calculate the derivatives with the respect to the atoms positions.
+
+Let's look at the following example.
+
+\plumedfile
+dAB: DISTANCE ATOMS=10,12
+dAC: DISTANCE ATOMS=10,15
+diff: CUSTOM ARG=dAB,dAC FUNC=y-x PERIODIC=NO
+\endplumedfile
+
+In this example, a custom CV is defined as the difference of two distances between pairs of atoms.
+
+Please complete the following input file to calculate two new CVs from those defined in \ref lugano-1-ex-5:
+- the average between \ref RMSD and \ref DRMSD, calculated on all the CA atoms of GB1 (easy)
+- the minimum value between \ref RMSD and \ref DRMSD (a bit more difficult).
+To define this function, you can creatively take inspiration from the path CV `s` (see \ref PATH).
+
+\plumedfile
+# RMSD on CA atoms
+rmsd: RMSD REFERENCE=__FILL__
+
+# DRMSD on CA atoms
+drmsd: DRMSD REFERENCE=__FILL__
+
+# average between RMSD and DRMSD
+ave: CUSTOM ARG=rmsd,drmsd FUNC=__FILL__ PERIODIC=NO
+
+# minimum value between RMSD and DRMSD
+min: CUSTOM ARG=rmsd,drmsd FUNC=__FILL__ PERIODIC=NO
+
+# print all 4 CVs to file
+PRINT ARG=__FILL__ STRIDE=1 FILE=COLVAR
+\endplumedfile
+
+Once your `plumed.dat` file is complete, you can use it with the following command
+\verbatim
+> plumed driver --plumed plumed.dat --mf_xtc traj-broken.xtc
+\endverbatim
+
+and then check that the calculation of the new CVs is correct by plotting the resulting `COLVAR` file with `gnuplot`.
*/
--
GitLab
From 9cfdc9b80e4bc617870f2a297a2bf8dae970a9c5 Mon Sep 17 00:00:00 2001
From: Massimiliano Bonomi <massimiliano.bonomi@gmail.com>
Date: Tue, 16 Jul 2019 12:11:38 +0200
Subject: [PATCH 030/167] fix CUSTOM
---
user-doc/tutorials/aa-lugano-1.txt | 2 +-
1 file changed, 1 insertion(+), 1 deletion(-)
diff --git a/user-doc/tutorials/aa-lugano-1.txt b/user-doc/tutorials/aa-lugano-1.txt
index 7b7a8f41f..1d04e6bdf 100644
--- a/user-doc/tutorials/aa-lugano-1.txt
+++ b/user-doc/tutorials/aa-lugano-1.txt
@@ -16,7 +16,7 @@ Once this tutorial is completed, students will be able to:
- Use \ref MOLINFO shortcuts.
- Define and use virtual atoms, such as \ref CENTER.
- Take care of periodic boundary conditions within PLUMED using \ref WHOLEMOLECULES and be able to verify the result with \ref DUMPATOMS.
-- Write their own CVs directly in the input file using the \ref COMBINE action.
+- Write their own CVs directly in the input file using the \ref CUSTOM action.
\section lugano-1-resources Resources
--
GitLab
From ee0a2159073539d7939ddaccd650361a5f24c76f Mon Sep 17 00:00:00 2001
From: Massimiliano Bonomi <massimiliano.bonomi@gmail.com>
Date: Wed, 17 Jul 2019 07:20:02 +0200
Subject: [PATCH 031/167] cleaning up
---
user-doc/tutorials/aa-lugano-1.txt | 70 ++++++++++++++++++++++--------
1 file changed, 53 insertions(+), 17 deletions(-)
diff --git a/user-doc/tutorials/aa-lugano-1.txt b/user-doc/tutorials/aa-lugano-1.txt
index 1d04e6bdf..b57fb6694 100644
--- a/user-doc/tutorials/aa-lugano-1.txt
+++ b/user-doc/tutorials/aa-lugano-1.txt
@@ -1,5 +1,5 @@
/**
-\page lugano-1 Lugano tutorial: Introduction to PLUMED syntax and analyzing CVs
+\page lugano-1 Lugano tutorial: Brief guide to PLUMED syntax and analyzing trajectories
\section lugano-1-aims Aims
@@ -20,6 +20,12 @@ Once this tutorial is completed, students will be able to:
\section lugano-1-resources Resources
+Before starting the tutorial, please create a separate directory, named `handson_1`, and enter it:
+\verbatim
+mkdir handson_1
+cd handson_1
+\endverbatim
+
The reference trajectories and other files needed for the exercises proposed in this tutorial
can be downloaded from `github` using the following command:
@@ -32,7 +38,12 @@ The zip archive contains the following files:
- traj-whole.xtc: A trajectory in xtc format. To make the exercise easier, GB1 has been made whole already.
- traj-broken.xtc: The same trajectory as it was originally produced by GROMACS. Here GB1 is broken by periodic boundary conditions and should be fixed.
-This tutorial has been tested on a pre-release version of PLUMED 2.6. However, it should also work with PLUMED version 2.5.
+The archive can be opened with the following command:
+\verbatim
+tar xvzf handson_1.tgz
+\endverbatim
+
+This tutorial has been tested on PLUMED version 2.5.1.
\section lugano-1-instructions Instructions
@@ -216,9 +227,15 @@ in question in two different ways: using the \ref MOLINFO shortcut to define ps
and with an explicit list of 4 atoms.
\plumedfile
+# activate MOLINFO functionalities
MOLINFO STRUCTURE=__FILL__
+
+# define phi dihedral of residue 2 as a list of 4 atoms
t1: TORSION ATOMS=__FILL__
+# define the same dihedral using MOLINFO shortcuts
t2: TORSION ATOMS=__FILL__
+
+# print the value of t1 and t2 every 10 steps
PRINT ARG=__FILL__ FILE=COLVAR STRIDE=10
\endplumedfile
@@ -236,14 +253,17 @@ In this exercise, you will learn how to specify virtual atoms and later use them
Let's start by having a look at the PLUMED input file below.
\plumedfile
-# geometric center of mass of first residue
+# geometric center of first residue
first: CENTER ATOMS=1,2,3,4,5,6,7,8
# geometric center of last residue
last: CENTER ATOMS=427-436
+# distance between centers of first and last residues, with PBCs
d1: DISTANCE ATOMS=first,last
+# distance between centers of first and last residues, without PBCs
d2: DISTANCE ATOMS=first,last NOPBC
+# print the two distances every step
PRINT ARG=d1,d2 STRIDE=1 FILE=COLVAR
\endplumedfile
@@ -296,9 +316,11 @@ Let's ask PLUMED to internally make the structure of GB1 whole and print the new
on a new file, called `dump.gro`, every 10 steps.
\plumedfile
+# use WHOLEMOLECULES to make the entire protein whole
# let's use the range syntax to specify all GB1 atoms
WHOLEMOLECULES ENTITY0=__FILL__
-DUMPATOMS FILE=dump.gro STRIDE=__FILL__
+# print the positions of all atoms every 10 steps
+DUMPATOMS FILE=dump.gro ATOMS=__FILL__ STRIDE=__FILL__
\endplumedfile
Once your `plumed.dat` file is complete, you can use it with the following command
@@ -315,14 +337,17 @@ at the beginning of the PLUMED input file:
# make protein whole
WHOLEMOLECULES ENTITY0=__FILL__
-# geometric center of mass of first residue
+# geometric center of first residue
first: CENTER ATOMS=1,2,3,4,5,6,7,8
# geometric center of last residue
last: CENTER ATOMS=427-436
+# distance between centers of first and last residues, with PBCs
d1: DISTANCE ATOMS=first,last
+# distance between centers of first and last residues, without PBCs
d2: DISTANCE ATOMS=first,last NOPBC
+# print the two distances every step
PRINT ARG=d1,d2 STRIDE=1 FILE=COLVAR
\endplumedfile
@@ -345,11 +370,13 @@ the CA-RMSD and CA-DRMSD with respect to the native GB1 structure.
After editing the reference pdb file, please complete the following input file:
\plumedfile
-# RMSD on CA atoms
-rmsd: RMSD REFERENCE=__FILL__
+# RMSD on CA atoms, after optimal alignment
+rmsd: RMSD REFERENCE=__FILL__ TYPE=OPTIMAL
# DRMSD on CA atoms
-drmsd: DRMSD REFERENCE=__FILL__
+# Only pairs of atoms whose distance in the reference structure
+# is within 0.1 and 0.8 nm are considered
+drmsd: DRMSD REFERENCE=__FILL__ LOWER_CUTOFF=0.1 UPPER_CUTOFF=0.8
# print both CVs to file
PRINT ARG=__FILL__ STRIDE=1 FILE=COLVAR
@@ -379,32 +406,41 @@ of existing CVs using the \ref CUSTOM action. PLUMED will then automatically cal
Let's look at the following example.
\plumedfile
+# distance between atoms 10 and 12
dAB: DISTANCE ATOMS=10,12
+# distance between atoms 10 and 15
dAC: DISTANCE ATOMS=10,15
+
+# custom CV defined as the difference between dAC->y and dAB->x
diff: CUSTOM ARG=dAB,dAC FUNC=y-x PERIODIC=NO
+
+# print the 3 CVs to file every 10 steps
+PRINT ARG=dAB,dAC,diff FILE=COLVAR STRIDE=10
\endplumedfile
In this example, a custom CV is defined as the difference of two distances between pairs of atoms.
Please complete the following input file to calculate two new CVs from those defined in \ref lugano-1-ex-5:
-- the average between \ref RMSD and \ref DRMSD, calculated on all the CA atoms of GB1 (easy)
-- the minimum value between \ref RMSD and \ref DRMSD (a bit more difficult).
+- the average of \ref RMSD and \ref DRMSD, calculated on all the CA atoms of GB1 (easy)
+- the minimum distance between \ref RMSD and \ref DRMSD (a bit more difficult).
To define this function, you can creatively take inspiration from the path CV `s` (see \ref PATH).
\plumedfile
-# RMSD on CA atoms
-rmsd: RMSD REFERENCE=__FILL__
+# RMSD on CA atoms, after optimal alignment
+rmsd: RMSD REFERENCE=__FILL__ TYPE=OPTIMAL
# DRMSD on CA atoms
-drmsd: DRMSD REFERENCE=__FILL__
+# Only pairs of atoms whose distance in the reference structure
+# is within 0.1 and 0.8 nm are considered
+drmsd: DRMSD REFERENCE=__FILL__ LOWER_CUTOFF=0.1 UPPER_CUTOFF=0.8
-# average between RMSD and DRMSD
+# average of RMSD and DRMSD
ave: CUSTOM ARG=rmsd,drmsd FUNC=__FILL__ PERIODIC=NO
-# minimum value between RMSD and DRMSD
+# minimum distance between RMSD and DRMSD
min: CUSTOM ARG=rmsd,drmsd FUNC=__FILL__ PERIODIC=NO
-# print all 4 CVs to file
+# print all 4 CVs to file every step
PRINT ARG=__FILL__ STRIDE=1 FILE=COLVAR
\endplumedfile
@@ -413,7 +449,7 @@ Once your `plumed.dat` file is complete, you can use it with the following comma
> plumed driver --plumed plumed.dat --mf_xtc traj-broken.xtc
\endverbatim
-and then check that the calculation of the new CVs is correct by plotting the resulting `COLVAR` file with `gnuplot`.
+and then check that the custom CVs are indeed what they are expected by plotting the `COLVAR` file with `gnuplot`.
*/
--
GitLab
From ad2c54411f19dce74236d26756f2f9fc1babeb39 Mon Sep 17 00:00:00 2001
From: Gareth Tribello <gareth.tribello@gmail.com>
Date: Thu, 18 Jul 2019 09:22:23 +0100
Subject: [PATCH 032/167] Added Yaff to list of codes patched with PLUMED
---
user-doc/Introduction.md | 1 +
1 file changed, 1 insertion(+)
diff --git a/user-doc/Introduction.md b/user-doc/Introduction.md
index 2d26e817e..1b20cfcfc 100644
--- a/user-doc/Introduction.md
+++ b/user-doc/Introduction.md
@@ -40,6 +40,7 @@ As far as we know, the following MD codes can be used with PLUMED out of the box
- [ABIN](https://github.com/PHOTOX/ABIN).
- [i-pi](https://github.com/i-pi/i-pi).
- [LAMMPS](https://lammps.sandia.gov/) since Nov 2018.
+- [Yaff](https://github.com/molmod/yaff), since Jul 2019.
Please refer to the documentation of the MD code to know how to use it with the latest PLUMED release.
If you maintain another MD code that is PLUMED-ready let us know and we will add it to this list.
--
GitLab
From e43e9328c5070260e6e4f4ab3ba819cd4b7dfb00 Mon Sep 17 00:00:00 2001
From: Giovanni Bussi <giovanni.bussi@gmail.com>
Date: Wed, 17 Jul 2019 10:55:39 +0200
Subject: [PATCH 033/167] allow compiling python interface without compiling
kernel
---
python/Makefile | 8 --------
1 file changed, 8 deletions(-)
diff --git a/python/Makefile b/python/Makefile
index 0bfbf9f4f..5cd7f978d 100644
--- a/python/Makefile
+++ b/python/Makefile
@@ -9,13 +9,6 @@ VERSION = $(shell if test -f ../VERSION ; then grep -v \\\# ../VERSION ; else ec
plumed_compiled := $(wildcard ../src/lib/plumed)
-ifeq ($(strip $(plumed_compiled)),)
-
-all:
- @echo You must compile plumed before building the cython interface
-
-else
-
ifdef python_bin
all:
@@ -31,7 +24,6 @@ else
all:
@echo Python support was not configure
-endif
endif
--
GitLab
From 8cb08f4684f921633bec395fbbc2104969b75479 Mon Sep 17 00:00:00 2001
From: Giovanni Bussi <giovanni.bussi@gmail.com>
Date: Thu, 18 Jul 2019 18:27:03 +0200
Subject: [PATCH 034/167] changelog
---
CHANGES/v2.5.md | 1 +
1 file changed, 1 insertion(+)
diff --git a/CHANGES/v2.5.md b/CHANGES/v2.5.md
index 0aaf83f2a..9f3afda23 100644
--- a/CHANGES/v2.5.md
+++ b/CHANGES/v2.5.md
@@ -184,6 +184,7 @@ For users:
- Python module is now always named `plumed` irrespectively of program prefix and suffix. Notice
that python module is installed inside the `lib/program_name` directory and thus it is not necessary to
use `program_name` in order to install multiple modules side by side.
+ - Python module can be compiled without compiling PLUMED first.
- `Plumed` object can be explicitly finalized using `finalize()`. Can be used to make sure all files are closed,
but it is not necessary if the `Plumed` object gets correctly collected by Python.
- `Plumed` object can be used in context managers (e.g. `with plumed.Plumed() as p:`).
--
GitLab
From 11bbdaec336998ed0461b9617514ffc289c46189 Mon Sep 17 00:00:00 2001
From: Giovanni Bussi <giovanni.bussi@gmail.com>
Date: Thu, 18 Jul 2019 19:23:08 +0200
Subject: [PATCH 035/167] start lugano 3
---
user-doc/tutorials/aa-lugano-3.txt | 348 ++++++++++++++++++++++++++
user-doc/tutorials/lugano-3/diala.pdb | 24 ++
user-doc/tutorials/lugano-3/topol.tpr | Bin 0 -> 9528 bytes
3 files changed, 372 insertions(+)
create mode 100644 user-doc/tutorials/aa-lugano-3.txt
create mode 100644 user-doc/tutorials/lugano-3/diala.pdb
create mode 100644 user-doc/tutorials/lugano-3/topol.tpr
diff --git a/user-doc/tutorials/aa-lugano-3.txt b/user-doc/tutorials/aa-lugano-3.txt
new file mode 100644
index 000000000..cbd45b43e
--- /dev/null
+++ b/user-doc/tutorials/aa-lugano-3.txt
@@ -0,0 +1,348 @@
+/**
+\page lugano-3 Lugano tutorial: Metadynamics simulations with PLUMED
+
+\section lugano-3-aims Aims
+
+The aim of this tutorial is to train users to perform metadynamics simulations with PLUMED.
+Error analysis, which is very very important and requires extensive discussions,
+will be done in a separate tutorial.
+
+\section lugano-3-objectives Objectives
+
+Once this tutorial is completed students will be able to:
+- Write the PLUMED input file to perform metadynamics simulations
+- Calculate the free energy from a metadynamics run
+- Monitor the behavior of variables in a metadynamics run
+
+\section lugano-3-resources Resources
+
+The \tarball{lugano-3} for this project contains the following files:
+- diala.pdb: a PDB file for alanine dipeptide in vacuo
+- topol.tpr: a GROMACS run file to perform MD of alanine dipeptide
+- do_block_fes.py: a python script to perform error analysis
+
+This tutorial has been tested on version 2.5.
+
+\section lugano-3-intro Introduction
+
+We have seen that PLUMED can be used to compute collective variables. However, PLUMED
+is most often use to add forces on the collective variables. To this aim,
+we have implemented a variety of possible biases acting on collective variables.
+The complete documentation for
+all the biasing methods available in PLUMED can be found at the \ref Bias page.
+In the following we will see how to build an adaptive bias potential with metadynamics.
+Here you can find a brief recap of the metadynamics theory.
+
+\hidden{Summary of theory}
+
+In metadynamics, an external history-dependent bias potential is constructed in the space of
+a few selected degrees of freedom \f$ \vec{s}({q})\f$, generally called collective variables (CVs) \cite metad.
+This potential is built as a sum of Gaussian kernels deposited along the trajectory in the CVs space:
+
+\f[
+V(\vec{s},t) = \sum_{ k \tau < t} W(k \tau)
+\exp\left(
+-\sum_{i=1}^{d} \frac{(s_i-s_i({q}(k \tau)))^2}{2\sigma_i^2}
+\right).
+\f]
+
+where \f$ \tau \f$ is the Gaussian deposition stride,
+\f$ \sigma_i \f$ the width of the Gaussian for the \f$i\f$th CV, and \f$ W(k \tau) \f$ the
+height of the Gaussian. The effect of the metadynamics bias potential is to push the system away
+from local minima into visiting new regions of the phase space. Furthermore, in the long
+time limit, the bias potential converges to minus the free energy as a function of the CVs:
+
+\f[
+V(\vec{s},t\rightarrow \infty) = -F(\vec{s}) + C.
+\f]
+
+In standard metadynamics, Gaussian kernels of constant height are added for the entire course of a
+simulation. As a result, the system is eventually pushed to explore high free-energy regions
+and the estimate of the free energy calculated from the bias potential oscillates around
+the real value.
+In well-tempered metadynamics \cite Barducci:2008, the height of the Gaussian
+is decreased with simulation time according to:
+
+\f[
+ W (k \tau ) = W_0 \exp \left( -\frac{V(\vec{s}({q}(k \tau)),k \tau)}{k_B\Delta T} \right ),
+\f]
+
+where \f$ W_0 \f$ is an initial Gaussian height, \f$ \Delta T \f$ an input parameter
+with the dimension of a temperature, and \f$ k_B \f$ the Boltzmann constant.
+With this rescaling of the Gaussian height, the bias potential smoothly converges in the long time limit,
+but it does not fully compensate the underlying free energy:
+
+\f[
+V(\vec{s},t\rightarrow \infty) = -\frac{\Delta T}{T+\Delta T}F(\vec{s}) + C.
+\f]
+
+where \f$ T \f$ is the temperature of the system.
+In the long time limit, the CVs thus sample an ensemble
+at a temperature \f$ T+\Delta T \f$ which is higher than the system temperature \f$ T \f$.
+The parameter \f$ \Delta T \f$ can be chosen to regulate the extent of free-energy exploration:
+ \f$ \Delta T = 0\f$ corresponds to standard MD, \f$ \Delta T \rightarrow\infty\f$ to standard
+metadynamics. In well-tempered metadynamics literature and in PLUMED, you will often encounter
+the term "bias factor" which is the ratio between the temperature of the CVs (\f$ T+\Delta T \f$)
+and the system temperature (\f$ T \f$):
+
+\f[
+\gamma = \frac{T+\Delta T}{T}.
+\f]
+
+The bias factor should thus be carefully chosen in order for the relevant free-energy barriers to be crossed
+efficiently in the time scale of the simulation.
+
+Additional information can be found in the several review papers on metadynamics
+\cite gerv-laio09review \cite WCMS:WCMS31 \cite WCMS:WCMS1103.
+
+\endhidden
+
+We will play with a toy system, alanine dipeptide simulated in vacuo using the AMBER99SB-ILDN
+force field (see Fig. \ref lugano-3-ala-fig).
+This rather simple molecule is useful to understand data analysis and free-energy methods.
+This system is a nice example because it presents two metastable states separated by a high free-energy barrier.
+It is conventional use to characterize the two states in terms of Ramachandran dihedral angles, which are denoted with \f$ \Phi \f$ and \f$ \Psi \f$ in Fig. \ref lugano-3-transition-fig .
+
+\anchor lugano-3-ala-fig
+\image html belfast-2-ala.png "The molecule of the day: alanine dipeptide."
+
+\anchor lugano-3-transition-fig
+\image html belfast-2-transition.png "Two metastable states of alanine dipeptide are characterized by their Ramachandran dihedral angles."
+
+
+\section lugano-3-ex-1 Exercise 1: my first metadynamics calculation
+
+\subsection lugano-3-ex-1a Exercise 1a: setup and run
+
+In this exercise we will setup and perform a well-tempered metadynamics run using the backbone dihedral \f$ \phi \f$
+as collective variable. During the calculation, we will also monitor the behavior of the other backbone dihedral \f$ \psi \f$.
+
+Here you can find a sample `plumed.dat` file that you can use as a template.
+Whenever you see an highlighted \highlight{FILL} string, this is a string that you should replace.
+
+\plumedfile
+# vim:ft=plumed
+MOLINFO STRUCTURE=diala.pdb
+# Compute the backbone dihedral angle phi, defined by atoms C-N-CA-C
+# you might want to use MOLINFO shortcuts
+phi: TORSION ATOMS=__FILL__
+# Compute the backbone dihedral angle psi, defined by atoms N-CA-C-N
+psi: TORSION ATOMS=__FILL__
+
+# Activate well-tempered metadynamics in phi
+metad: __FILL__ ARG=__FILL__ ...
+# Deposit a Gaussian every 500 time steps, with initial height equal to 1.2 kJ/mol
+PACE=500 HEIGHT=1.2
+# the bias factor should be wisely chosen
+BIASFACTOR=__FILL__
+# Gaussian width (sigma) should be chosen based on CV fluctuation in unbiased run
+SIGMA=__FILL__
+# Gaussians will be written to file and also stored on grid
+FILE=HILLS GRID_MIN=-pi GRID_MAX=pi
+...
+
+# Print both collective variables and the value of the bias potential on COLVAR file
+PRINT ARG=__FILL__ FILE=COLVAR STRIDE=10
+\endplumedfile
+
+The syntax for the command \ref METAD is simple.
+The directive is followed by a keyword ARG followed by the labels of the CVs
+on which the metadynamics potential will act.
+The keyword PACE determines the stride of Gaussian deposition in number of time steps,
+while the keyword HEIGHT specifies the height of the Gaussian in kJ/mol. For each CVs, one has
+to specify the width of the Gaussian by using the keyword SIGMA. Gaussian will be written
+to the file indicated by the keyword FILE.
+
+In this example, the bias potential will be stored on a grid, whose boundaries are specified by the keywords GRID_MIN and GRID_MAX.
+Notice that you can provide either the number of bins for every collective variable (GRID_BIN) or
+the desired grid spacing (GRID_SPACING). In case you provide both PLUMED will use
+the most conservative choice (highest number of bins) for each dimension.
+In case you do not provide any information about bin size (neither GRID_BIN nor GRID_SPACING)
+and if Gaussian width is fixed, PLUMED will use 1/5 of the Gaussian width as grid spacing.
+This default choice should be reasonable for most applications.
+
+Once your `plumed.dat` file is complete, you can run a 10-ns long metadynamics simulations with the following command
+\verbatim
+> gmx mdrun -s topol.tpr -nsteps 5000000 -plumed plumed.dat
+\endverbatim
+
+During the metadynamics simulation, PLUMED will create two files, named COLVAR and HILLS.
+The COLVAR file contains all the information specified by the PRINT command, in this case
+the value of the CVs every 10 steps of simulation, along with the current value of the metadynamics bias potential.
+We can use `gnuplot` to visualize the behavior of the CV during the simulation, as reported in the COLVAR file:
+
+\verbatim
+gnuplot> p "COLVAR" u 1:2
+\endverbatim
+
+\anchor lugano-3-phi-fig
+\image html munster-metad-phi.png "Time evolution of the metadynamics CV during the first 2 ns of a metadynamics simulation of alanine dipeptide in vacuum."
+
+By inspecting Figure \ref lugano-3-phi-fig, we can see that the system is initialized in one of the two metastable
+states of alanine dipeptide. After a while (t=0.1 ns), the system is pushed
+by the metadynamics bias potential to visit the other local minimum. As the simulation continues,
+the bias potential fills the underlying free-energy landscape, and the system is able to diffuse in the
+entire phase space.
+
+The HILLS file contains a list of the Gaussian kernels deposited along the simulation.
+If we give a look at the header of this file, we can find relevant information about its content:
+
+\verbatim
+#! FIELDS time phi sigma_phi height biasf
+#! SET multivariate false
+#! SET min_phi -pi
+#! SET max_phi pi
+\endverbatim
+
+The line starting with FIELDS tells us what is displayed in the various columns of the HILLS file:
+the simulation time, the instantaneous value of \f$ \phi \f$, the Gaussian width and height, and the bias factor.
+We can use the HILLS file to visualize the decrease of the Gaussian height during the simulation,
+according to the well-tempered recipe:
+
+\anchor lugano-3-phihills-fig
+\image html munster-metad-phihills.png "Time evolution of the Gaussian height."
+
+If we look carefully at the scale of the y-axis, we will notice that in the beginning the value
+of the Gaussian height is higher than the initial height specified in the input file, which should be 1.2 kJ/mol.
+In fact, this column reports the height of the Gaussian scaled by the pre-factor that
+in well-tempered metadynamics relates the bias potential to the free energy.
+
+\subsection lugano-3-ex-1b Exercise 1b: the role of the bias factor
+
+Now perform the same simulation using a lower bias factor.
+
+XXX TO BE COMPLETED XXX
+
+\subsection lugano-3-ex-1c Exercise 1c: estimating the free energy
+
+One can estimate the free energy as a function of the metadynamics CVs directly from the metadynamics
+bias potential. In order to do so, the utility \ref sum_hills should be used to sum the Gaussian kernels
+deposited during the simulation and stored in the HILLS file.
+To calculate the free energy as a function of \f$ \phi \f$, it is sufficient to use the following command line:
+
+\verbatim
+plumed sum_hills --hills HILLS
+\endverbatim
+
+The command above generates a file called `fes.dat` in which the free-energy surface as function
+of \f$ \phi \f$ is calculated on a regular grid. One can modify the default name for the free energy file,
+as well as the boundaries and bin size of the grid, by using the following options of \ref sum_hills :
+
+\verbatim
+--outfile - specify the outputfile for sumhills
+--min - the lower bounds for the grid
+--max - the upper bounds for the grid
+--bin - the number of bins for the grid
+--spacing - grid spacing, alternative to the number of bins
+\endverbatim
+
+The result should look like this:
+
+\anchor lugano-3-metad-phifes-fig
+\image html munster-metad-phifes.png "Estimate of the free energy as a function of the dihedral phi from a 10ns-long well-tempered metadynamics simulation."
+
+To assess the convergence of a metadynamics simulation, one can calculate the estimate of the free energy as a function
+of simulation time. At convergence, the reconstructed profiles should be similar.
+The option \-\-stride should be used to give an estimate of the free energy every N Gaussian kernels deposited, and
+the option \-\-mintozero can be used to align the profiles by setting the global minimum to zero.
+If we use the following command line:
+
+\verbatim
+plumed sum_hills --hills HILLS --stride 100 --mintozero
+\endverbatim
+
+one free energy is calculated every 100 Gaussian kernels deposited, and the global minimum is set to zero in all profiles.
+The resulting plot should look like the following:
+
+\anchor lugano-3-metad-phifest-fig
+\image html munster-metad-phifest.png "Estimates of the free energy as a function of the dihedral phi calculated every 100 Gaussian kernels deposited."
+
+These two qualitative observations:
+- the system is diffusing efficiently in the collective variable space (Figure \ref lugano-3-phi-fig)
+- the estimated free energy does not change significantly as a function of time (Figure \ref lugano-3-metad-phifest-fig)
+
+suggest that the simulation most likely converged.
+
+\warning The fact that the Gaussian height is decreasing to zero should not be used as a measure of convergence
+of your metadynamics simulation!
+
+\note The two observations above are necessary, but qualitative conditions for convergence.
+A quantitative assessment of convergence can be obtained by performing an error analysis of the
+reconstructed free-energy profile, as explained in the last exercise
+
+\section lugano-3-ex-2 Exercise 2: playing with collective variables
+
+In this exercise, we will run a well-tempered metadynamics simulation on alanine dipeptide in vacuum, this time
+using as CV the backbone dihedral \f$ \psi \f$.
+Please complete the template `plumed.dat` file used in the previous exercise to run this calculation.
+
+Once your `plumed.dat` file is complete, you can run a 10-ns long metadynamics simulations with the following command
+\verbatim
+> gmx mdrun -s topol.tpr -nsteps 5000000 -plumed plumed.dat
+\endverbatim
+
+As we did in the previous exercise, we can use COLVAR to visualize the behavior of the CV during the simulation.
+Here we will plot at the same time the evolution of the metadynamics CV \f$ \psi \f$ and of the other dihedral \f$ \phi \f$.
+
+\verbatim
+gnuplot> p "COLVAR" u 1:2, "" u 1:3
+\endverbatim
+
+\anchor lugano-3-metad-psi-phi-fig
+\image html munster-metad-psi-phi.png "Time evolution of the dihedrals phi and psi during a 10-ns long metadynamics simulation using psi as CV."
+
+By inspecting Figure \ref lugano-3-metad-psi-phi-fig, we notice that something different happened compared to the previous exercise.
+At first the behavior of \f$ \psi \f$ looks diffusive in the entire CV space. However, around t=1 ns, \f$ \psi \f$
+seems trapped in a region of the CV space in which it was previously diffusing without problems.
+The reason is that the non-biased CV \f$ \phi \f$ after a while has jumped into a different local minima.
+Since \f$ \phi \f$ is not directly biased, one has to wait for this (slow) degree of freedom to
+equilibrate before the free energy along \f$ \psi \f$ can converge.
+
+Try to repeat the analysis done in the previous exercise, i.e. calculate the estimate of the free energy as a function of time,
+first step to assess the convergence of this metadynamics simulation.
+
+\section lugano-3-ex-3 Exercise 3: larger orthogonal barriers
+
+Alanine dipeptide is often considered as a too-simple system to understand the typical problems that one
+will then see in real systems. This is very much not true! We will here see how to make the exercise arbitrarily
+difficult, to the point that metadynamics will not work anymore.
+
+The difficult case of metadynamics is when there are variables that (a) are orthogonal to the biased ones
+and (b) exhibit large energy barriers. The first point implies that when you flatten the distribution of the biased collective variables
+you are not accelerating the sampling of the orthogonal variables. The second point implies that those variable will take a lot of
+time to explore different metastable states.
+
+Often these variables are not known and they are thus called "hidden variables". In the case of alanine dipeptide, we
+can easily add a barrier on $\Psi$ with some additional PLUMED command.
+We will add a Gaussian barrier centered at $\Psi=0.5$.
+To do so, add to the PLUMED
+input file that you prepared for the first exercise (that is: biasing $\Phi$ alone) the following lines
+\plumedinput
+# first shift the psi variable.
+# setting the new periodicity to -pi,pi will make sure that the barrier
+# is a continuous function of the coordinates
+shift: CUSTOM ARG=psi FUNC=x-0.5 PERIODIC=-pi,pi
+# then compute the barrier energy.
+# this would be a Gaussian with wifth 0.3. You can pick the height as you like
+barrier: CUSTOM ARG=shift FUNC=__FILL__*exp(-0.5*x^2/0.3^2) PERIODIC=NO
+# then add the barrier to the total energy of the system.
+BIASVALUE ARG=barrier
+\endplumedinput
+
+XXX TO BE COMPLETED XXX
+
+\section lugano-3-conclusions Conclusions
+
+In summary, in this tutorial you should have learned how to use PLUMED to:
+- Setup and run a metadynamics calculation.
+- Compute free energies from the metadynamics bias potential using the \ref sum_hills utility.
+- Calculate the error in the reconstructed free energy using block analysis.
+- Discriminate between good and bad collective variables.
+
+*/
+
+link: @subpage lugano-3
+
+description: This tutorial explains how to use PLUMED to run metadynamics simulations
+
+additional-files: lugano-3
diff --git a/user-doc/tutorials/lugano-3/diala.pdb b/user-doc/tutorials/lugano-3/diala.pdb
new file mode 100644
index 000000000..2adf83e01
--- /dev/null
+++ b/user-doc/tutorials/lugano-3/diala.pdb
@@ -0,0 +1,24 @@
+ATOM 1 1HH3 ACE 1 15.700 13.120 -0.270 1.00 0.00
+ATOM 2 CH3 ACE 1 14.670 12.910 -0.560 1.00 0.00
+ATOM 3 2HH3 ACE 1 14.080 12.680 0.330 1.00 0.00
+ATOM 4 3HH3 ACE 1 14.550 12.130 -1.310 1.00 0.00
+ATOM 5 C ACE 1 14.140 14.180 -1.210 1.00 0.00
+ATOM 6 O ACE 1 12.990 14.170 -1.650 1.00 0.00
+ATOM 7 N ALA 2 14.940 15.200 -1.540 1.00 0.00
+ATOM 8 H ALA 2 15.870 15.140 -1.150 1.00 0.00
+ATOM 9 CA ALA 2 14.600 16.550 -1.940 1.00 0.00
+ATOM 10 HA ALA 2 13.610 16.860 -1.590 1.00 0.00
+ATOM 11 CB ALA 2 15.650 17.430 -1.260 1.00 0.00
+ATOM 12 HB1 ALA 2 16.670 17.190 -1.550 1.00 0.00
+ATOM 13 HB2 ALA 2 15.420 18.460 -1.520 1.00 0.00
+ATOM 14 HB3 ALA 2 15.490 17.340 -0.190 1.00 0.00
+ATOM 15 C ALA 2 14.330 16.660 -3.430 1.00 0.00
+ATOM 16 O ALA 2 14.330 17.750 -4.010 1.00 0.00
+ATOM 17 N NME 3 14.120 15.510 -4.080 1.00 0.00
+ATOM 18 H NME 3 13.940 14.630 -3.620 1.00 0.00
+ATOM 19 CH3 NME 3 13.800 15.620 -5.490 1.00 0.00
+ATOM 20 1HH3 NME 3 13.140 14.830 -5.860 1.00 0.00
+ATOM 21 2HH3 NME 3 13.250 16.540 -5.710 1.00 0.00
+ATOM 22 3HH3 NME 3 14.690 15.590 -6.120 1.00 0.00
+TER
+ENDMDL
diff --git a/user-doc/tutorials/lugano-3/topol.tpr b/user-doc/tutorials/lugano-3/topol.tpr
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--
GitLab
From 1534035dcdb19f7be25579e6f6da1253934ab86a Mon Sep 17 00:00:00 2001
From: Giovanni Bussi <giovanni.bussi@gmail.com>
Date: Thu, 18 Jul 2019 19:28:45 +0200
Subject: [PATCH 036/167] draft lugano 3 (to be completed)
---
user-doc/tutorials/aa-lugano-3.txt | 48 +++++-------------------------
1 file changed, 8 insertions(+), 40 deletions(-)
diff --git a/user-doc/tutorials/aa-lugano-3.txt b/user-doc/tutorials/aa-lugano-3.txt
index cbd45b43e..9025a388b 100644
--- a/user-doc/tutorials/aa-lugano-3.txt
+++ b/user-doc/tutorials/aa-lugano-3.txt
@@ -267,41 +267,10 @@ suggest that the simulation most likely converged.
of your metadynamics simulation!
\note The two observations above are necessary, but qualitative conditions for convergence.
-A quantitative assessment of convergence can be obtained by performing an error analysis of the
-reconstructed free-energy profile, as explained in the last exercise
+A quantitative assessment of convergence can be obtained by performing an error analysis
+in a later tutorial.
-\section lugano-3-ex-2 Exercise 2: playing with collective variables
-
-In this exercise, we will run a well-tempered metadynamics simulation on alanine dipeptide in vacuum, this time
-using as CV the backbone dihedral \f$ \psi \f$.
-Please complete the template `plumed.dat` file used in the previous exercise to run this calculation.
-
-Once your `plumed.dat` file is complete, you can run a 10-ns long metadynamics simulations with the following command
-\verbatim
-> gmx mdrun -s topol.tpr -nsteps 5000000 -plumed plumed.dat
-\endverbatim
-
-As we did in the previous exercise, we can use COLVAR to visualize the behavior of the CV during the simulation.
-Here we will plot at the same time the evolution of the metadynamics CV \f$ \psi \f$ and of the other dihedral \f$ \phi \f$.
-
-\verbatim
-gnuplot> p "COLVAR" u 1:2, "" u 1:3
-\endverbatim
-
-\anchor lugano-3-metad-psi-phi-fig
-\image html munster-metad-psi-phi.png "Time evolution of the dihedrals phi and psi during a 10-ns long metadynamics simulation using psi as CV."
-
-By inspecting Figure \ref lugano-3-metad-psi-phi-fig, we notice that something different happened compared to the previous exercise.
-At first the behavior of \f$ \psi \f$ looks diffusive in the entire CV space. However, around t=1 ns, \f$ \psi \f$
-seems trapped in a region of the CV space in which it was previously diffusing without problems.
-The reason is that the non-biased CV \f$ \phi \f$ after a while has jumped into a different local minima.
-Since \f$ \phi \f$ is not directly biased, one has to wait for this (slow) degree of freedom to
-equilibrate before the free energy along \f$ \psi \f$ can converge.
-
-Try to repeat the analysis done in the previous exercise, i.e. calculate the estimate of the free energy as a function of time,
-first step to assess the convergence of this metadynamics simulation.
-
-\section lugano-3-ex-3 Exercise 3: larger orthogonal barriers
+\section lugano-3-ex-2 Exercise 2: larger orthogonal barriers
Alanine dipeptide is often considered as a too-simple system to understand the typical problems that one
will then see in real systems. This is very much not true! We will here see how to make the exercise arbitrarily
@@ -313,11 +282,11 @@ you are not accelerating the sampling of the orthogonal variables. The second po
time to explore different metastable states.
Often these variables are not known and they are thus called "hidden variables". In the case of alanine dipeptide, we
-can easily add a barrier on $\Psi$ with some additional PLUMED command.
-We will add a Gaussian barrier centered at $\Psi=0.5$.
+can easily add a barrier on \f$\Psi\f$ with some additional PLUMED command.
+We will add a Gaussian barrier centered at \f$\Psi=0.5\f$.
To do so, add to the PLUMED
-input file that you prepared for the first exercise (that is: biasing $\Phi$ alone) the following lines
-\plumedinput
+input file that you prepared for the first exercise (that is: biasing \f$\Phi\f$ alone) the following lines
+\plumedfile
# first shift the psi variable.
# setting the new periodicity to -pi,pi will make sure that the barrier
# is a continuous function of the coordinates
@@ -327,7 +296,7 @@ shift: CUSTOM ARG=psi FUNC=x-0.5 PERIODIC=-pi,pi
barrier: CUSTOM ARG=shift FUNC=__FILL__*exp(-0.5*x^2/0.3^2) PERIODIC=NO
# then add the barrier to the total energy of the system.
BIASVALUE ARG=barrier
-\endplumedinput
+\endplumedfile
XXX TO BE COMPLETED XXX
@@ -336,7 +305,6 @@ XXX TO BE COMPLETED XXX
In summary, in this tutorial you should have learned how to use PLUMED to:
- Setup and run a metadynamics calculation.
- Compute free energies from the metadynamics bias potential using the \ref sum_hills utility.
-- Calculate the error in the reconstructed free energy using block analysis.
- Discriminate between good and bad collective variables.
*/
--
GitLab
From 5e817d4d735cc824d3778339cfb03a6f424498e0 Mon Sep 17 00:00:00 2001
From: Giovanni Bussi <giovanni.bussi@gmail.com>
Date: Thu, 18 Jul 2019 19:34:10 +0200
Subject: [PATCH 037/167] renaming aaa-trieste to a-trieste
@mbonomi @gtribello @carlocamilloni
I think this should fix the order in which the tutorials appear
online
---
user-doc/tutorials/{aaa-trieste-1.txt => a-trieste-1.txt} | 0
user-doc/tutorials/{aaa-trieste-2.txt => a-trieste-2.txt} | 0
user-doc/tutorials/{aaa-trieste-3.txt => a-trieste-3.txt} | 0
user-doc/tutorials/{aaa-trieste-4.txt => a-trieste-4.txt} | 0
user-doc/tutorials/{aaa-trieste-5.txt => a-trieste-5.txt} | 0
user-doc/tutorials/{aaa-trieste-6.txt => a-trieste-6.txt} | 0
6 files changed, 0 insertions(+), 0 deletions(-)
rename user-doc/tutorials/{aaa-trieste-1.txt => a-trieste-1.txt} (100%)
rename user-doc/tutorials/{aaa-trieste-2.txt => a-trieste-2.txt} (100%)
rename user-doc/tutorials/{aaa-trieste-3.txt => a-trieste-3.txt} (100%)
rename user-doc/tutorials/{aaa-trieste-4.txt => a-trieste-4.txt} (100%)
rename user-doc/tutorials/{aaa-trieste-5.txt => a-trieste-5.txt} (100%)
rename user-doc/tutorials/{aaa-trieste-6.txt => a-trieste-6.txt} (100%)
diff --git a/user-doc/tutorials/aaa-trieste-1.txt b/user-doc/tutorials/a-trieste-1.txt
similarity index 100%
rename from user-doc/tutorials/aaa-trieste-1.txt
rename to user-doc/tutorials/a-trieste-1.txt
diff --git a/user-doc/tutorials/aaa-trieste-2.txt b/user-doc/tutorials/a-trieste-2.txt
similarity index 100%
rename from user-doc/tutorials/aaa-trieste-2.txt
rename to user-doc/tutorials/a-trieste-2.txt
diff --git a/user-doc/tutorials/aaa-trieste-3.txt b/user-doc/tutorials/a-trieste-3.txt
similarity index 100%
rename from user-doc/tutorials/aaa-trieste-3.txt
rename to user-doc/tutorials/a-trieste-3.txt
diff --git a/user-doc/tutorials/aaa-trieste-4.txt b/user-doc/tutorials/a-trieste-4.txt
similarity index 100%
rename from user-doc/tutorials/aaa-trieste-4.txt
rename to user-doc/tutorials/a-trieste-4.txt
diff --git a/user-doc/tutorials/aaa-trieste-5.txt b/user-doc/tutorials/a-trieste-5.txt
similarity index 100%
rename from user-doc/tutorials/aaa-trieste-5.txt
rename to user-doc/tutorials/a-trieste-5.txt
diff --git a/user-doc/tutorials/aaa-trieste-6.txt b/user-doc/tutorials/a-trieste-6.txt
similarity index 100%
rename from user-doc/tutorials/aaa-trieste-6.txt
rename to user-doc/tutorials/a-trieste-6.txt
--
GitLab
From 0386672c7026c0fb99a7144bd5acafdcb0906bb5 Mon Sep 17 00:00:00 2001
From: Giovanni Bussi <giovanni.bussi@gmail.com>
Date: Fri, 19 Jul 2019 08:55:12 +0200
Subject: [PATCH 038/167] Travis tests for v2.4.6
---
CHANGES/v2.4.md | 2 +-
1 file changed, 1 insertion(+), 1 deletion(-)
diff --git a/CHANGES/v2.4.md b/CHANGES/v2.4.md
index 080763a0e..49c9c7dff 100644
--- a/CHANGES/v2.4.md
+++ b/CHANGES/v2.4.md
@@ -230,7 +230,7 @@ For users:
- Added aliases for some actions/options containing dashes (`-`) in their name. This will improve
backward compatibility when these actions/options will be removed (see \issue{449}).
-## Version 2.4.6 ()
+## Version 2.4.6 (coming soon)
For users:
- Fixed a bug in \ref COORDINATIONNUMBER where derivatives were wrong when using R_POWER > 2, thanks to @MoleOrbitalHybridAnalyst for spotting and fixing
--
GitLab
From f26a7d369b8de5241c7af36766a71beb1bf92620 Mon Sep 17 00:00:00 2001
From: Giovanni Bussi <giovanni.bussi@gmail.com>
Date: Fri, 19 Jul 2019 08:55:36 +0200
Subject: [PATCH 039/167] Travis tests for v2.5.2
---
CHANGES/v2.5.md | 2 +-
1 file changed, 1 insertion(+), 1 deletion(-)
diff --git a/CHANGES/v2.5.md b/CHANGES/v2.5.md
index 9f3afda23..e966f93f4 100644
--- a/CHANGES/v2.5.md
+++ b/CHANGES/v2.5.md
@@ -172,7 +172,7 @@ For users:
- Numpy is not required anymore at build time (though it is required at runtime for our tests).
- Raw python arrays can be passed as an alternative to Numpy ndarrays.
-## Version 2.5.2 ()
+## Version 2.5.2 (coming soon)
For users:
- New shortcuts are available for selecting protein atoms: `@chi2-#`, `@chi3-#`,`@chi4-#` and `@chi5-#`
--
GitLab
From 55f0ce9222d86141c9d10e5f54c8c0bd97ec6d84 Mon Sep 17 00:00:00 2001
From: Giovanni Bussi <giovanni.bussi@gmail.com>
Date: Fri, 19 Jul 2019 18:33:37 +0200
Subject: [PATCH 040/167] Release v2.4.6
---
CHANGES/v2.4.md | 2 +-
VERSION | 2 +-
2 files changed, 2 insertions(+), 2 deletions(-)
diff --git a/CHANGES/v2.4.md b/CHANGES/v2.4.md
index 49c9c7dff..bb2f3a30c 100644
--- a/CHANGES/v2.4.md
+++ b/CHANGES/v2.4.md
@@ -230,7 +230,7 @@ For users:
- Added aliases for some actions/options containing dashes (`-`) in their name. This will improve
backward compatibility when these actions/options will be removed (see \issue{449}).
-## Version 2.4.6 (coming soon)
+## Version 2.4.6 (Jul 19, 2019)
For users:
- Fixed a bug in \ref COORDINATIONNUMBER where derivatives were wrong when using R_POWER > 2, thanks to @MoleOrbitalHybridAnalyst for spotting and fixing
diff --git a/VERSION b/VERSION
index 453f773d3..aaa4081d4 100644
--- a/VERSION
+++ b/VERSION
@@ -5,4 +5,4 @@
# (this is same as gromacs)
# Notice that "plumed info --version" will return only 2.X
# and "plumed info --long-version" will return the full string
-2.4.5
+2.4.6
--
GitLab
From 07c5ebf0c1fcc4efb9eebcfa99cbe11510962b8b Mon Sep 17 00:00:00 2001
From: Giovanni Bussi <giovanni.bussi@gmail.com>
Date: Fri, 19 Jul 2019 18:36:07 +0200
Subject: [PATCH 041/167] Release v2.5.2
---
CHANGES/v2.5.md | 2 +-
VERSION | 2 +-
2 files changed, 2 insertions(+), 2 deletions(-)
diff --git a/CHANGES/v2.5.md b/CHANGES/v2.5.md
index e966f93f4..fab825ac5 100644
--- a/CHANGES/v2.5.md
+++ b/CHANGES/v2.5.md
@@ -172,7 +172,7 @@ For users:
- Numpy is not required anymore at build time (though it is required at runtime for our tests).
- Raw python arrays can be passed as an alternative to Numpy ndarrays.
-## Version 2.5.2 (coming soon)
+## Version 2.5.2 (Jul 19, 2019)
For users:
- New shortcuts are available for selecting protein atoms: `@chi2-#`, `@chi3-#`,`@chi4-#` and `@chi5-#`
diff --git a/VERSION b/VERSION
index 5f01ae601..58e037e1d 100644
--- a/VERSION
+++ b/VERSION
@@ -5,4 +5,4 @@
# (this is same as gromacs)
# Notice that "plumed info --version" will return only 2.X
# and "plumed info --long-version" will return the full string
-2.5.1
+2.5.2
--
GitLab
From f94cdba68b9f22537013cc73d08db4770244da1a Mon Sep 17 00:00:00 2001
From: summer snow <summersnow9403@gmail.com>
Date: Sat, 20 Jul 2019 15:58:15 +0800
Subject: [PATCH 042/167] eABF/DRR: clarify the dependency on boost
serialization.
---
user-doc/EABFMOD.md | 2 +-
1 file changed, 1 insertion(+), 1 deletion(-)
diff --git a/user-doc/EABFMOD.md b/user-doc/EABFMOD.md
index c9e79fd18..dda0c7008 100644
--- a/user-doc/EABFMOD.md
+++ b/user-doc/EABFMOD.md
@@ -12,7 +12,7 @@ This module contains the eABF/DRR method to do free energy calculation or enhanc
## Installation
-This module is not installed by default. Add '\-\-enable-modules=drr \-\-enable-boost_serialization' to your './configure' command when building PLUMED to enable these features.
+This module is not installed by default and depends on the boost serialization module. Please make sure the boost serialization library is compiled and installed in your system before trying to compile this module. Add '\-\-enable-modules=drr \-\-enable-boost_serialization' to your './configure' command when building PLUMED to enable these features.
## Usage
--
GitLab
From 24f5b03eb4d3a387712d6767174e52cc75718b09 Mon Sep 17 00:00:00 2001
From: carlocamilloni <carlo.camilloni@gmail.com>
Date: Sun, 21 Jul 2019 11:28:41 +0200
Subject: [PATCH 043/167] tutorial 2: copied from trieste to start with
---
user-doc/tutorials/aa-lugano-2.txt | 511 +++++++++++++++++++++++++++++
1 file changed, 511 insertions(+)
create mode 100644 user-doc/tutorials/aa-lugano-2.txt
diff --git a/user-doc/tutorials/aa-lugano-2.txt b/user-doc/tutorials/aa-lugano-2.txt
new file mode 100644
index 000000000..dac69051b
--- /dev/null
+++ b/user-doc/tutorials/aa-lugano-2.txt
@@ -0,0 +1,511 @@
+/**
+\page trieste-3 Trieste tutorial: Using restraints
+
+\section trieste-3-aims Aims
+
+The aim of this tutorial is to introduce the users to the use of constant biases in PLUMED.
+
+\section trieste-3-objectives Objectives
+
+- Apply a restraint on a simulations over one or more collective variables
+- Understand the effect of a restraint on the acquired statistics
+- Perform a simple un-biasing of a restrained simulation
+- Add an external potential in the form of an analytical or numerical function
+
+\section trieste-3-resources Resources
+
+The \tarball{trieste-3} for this tutorial contains the following files:
+- wdimer.pdb: a PDB file for two molecules of water in vacuo
+- wdimer.tpr: a GROMACS run file to perform MD of two water molecules
+- diala.pdb: a PDB file for alanine dipeptide in vacuo
+- diala.tpr: a GROMACS run file to perform MD of alanine dipeptide
+- do_block_histo.py: the python script from \ref trieste-2 to perform block averaging over histograms
+
+This tutorial has been tested on a pre-release version of version 2.4. However, it should not take advantage
+of 2.4-only features, thus should also work with version 2.3.
+
+\section trieste-3-intro Introduction
+
+PLUMED can calculate conformational properties of a system a posteriori as well as on-the-fly. This information can be use to manipulate a simulation on-the-fly. This means adding energy terms in addition to those of the original Hamiltonian. This additional energy terms are usually referred as \ref Bias. In the following we will see how to apply a constant bias potential with PLUMED. It is preferable to run each exercise in a separate folder.
+
+\hidden{Summary of theory}
+\subsection trieste-3-theory-biased-sampling Biased sampling
+
+A system at temperature \f$ T\f$ samples
+conformations from the canonical ensemble:
+\f[
+ P(q)\propto e^{-\frac{U(q)}{k_BT}}
+\f].
+Here \f$ q \f$ are the microscopic coordinates and \f$ k_B \f$ is the Boltzmann constant.
+Since \f$ q \f$ is a highly dimensional vector, it is often convenient to analyze it
+in terms of a few collective variables (see \ref trieste-1 ).
+The probability distribution for a CV \f$ s\f$ is
+\f[
+ P(s)\propto \int dq e^{-\frac{U(q)}{k_BT}} \delta(s-s(q))
+\f]
+This probability can be expressed in energy units as a free energy landscape \f$ F(s) \f$:
+\f[
+ F(s)=-k_B T \log P(s)
+\f].
+
+Now we would like to modify the potential by adding a term that depends on the CV only.
+That is, instead of using \f$ U(q) \f$, we use \f$ U(q)+V(s(q))\f$.
+There are several reasons why one would like to introduce this potential. One is to
+avoid that the system samples some un-desired portion of the conformational space.
+As an example, imagine that you want to study dissociation of a complex of two molecules.
+If you perform a very long simulation you will be able to see association and dissociation.
+However, the typical time required for association will depend on the size of the simulation
+box. It could be thus convenient to limit the exploration to conformations where the
+distance between the two molecules is lower than a given threshold. This could be done
+by adding a bias potential on the distance between the two molecules.
+Another example
+is the simulation of a portion of a large molecule taken out from its initial context.
+The fragment alone could be unstable, and one might want to add additional
+potentials to keep the fragment in place. This could be done by adding
+a bias potential on some measure of the distance from the experimental structure
+(e.g. on root-mean-square deviation).
+
+Whatever CV we decide to bias, it is very important to recognize which is the
+effect of this bias and, if necessary, remove it a posteriori.
+The biased distribution of the CV will be
+\f[
+ P'(s)\propto \int dq e^{-\frac{U(q)+V(s(q))}{k_BT}} \delta(s-s(q))\propto e^{-\frac{V(s(q))}{k_BT}}P(s)
+\f]
+and the biased free energy landscape
+\f[
+ F'(s)=-k_B T \log P'(s)=F(s)+V(s)+C
+\f]
+Thus, the effect of a bias potential on the free energy is additive. Also notice the presence
+of an undetermined constant \f$ C \f$. This constant is irrelevant for what concerns free-energy differences
+and barriers, but will be important later when we will learn the weighted-histogram method.
+Obviously the last equation can be inverted so as to obtain the original, unbiased free-energy
+landscape from the biased one just subtracting the bias potential
+\f[
+ F(s)=F'(s)-V(s)+C
+\f]
+
+Additionally, one might be interested in recovering the distribution of an arbitrary
+observable. E.g., one could add a bias on the distance between two molecules and be willing to
+compute the unbiased distribution of some torsional angle. In this case
+there is no straightforward relationship that can be used, and one has to go back to
+the relationship between the microscopic probabilities:
+\f[
+ P(q)\propto P'(q) e^{\frac{V(s(q))}{k_BT}}
+\f]
+The consequence of this expression is that one can obtained any kind of unbiased
+information from a biased simulation just by weighting every sampled conformation
+with a weight
+\f[
+ w\propto e^{\frac{V(s(q))}{k_BT}}
+\f]
+That is, frames that have been explored
+in spite of a high (disfavoring) bias potential \f$ V \f$ will be counted more
+than frames that has been explored with a less disfavoring bias potential.
+
+\endhidden
+
+We will make use of two toy models: the first is a water dimer, i.e. two molecules of water in vacuo, that we will use to compare the effect of a constant bias on the equilibrium properties of the system that in this case can be readily computed. The second toy model is alanine dipeptide in vacuo. This system is more challenging to characterize with a standard MD simulation and we will see how we can use an interactive approach to to build a constant bias that will help in flattening the underlying free energy surface and thus sped up the sampling.
+
+\note Create a folder for each exercise and use sub-folders if you want to run the same simulation with multiple choices for the parameters
+
+\section trieste-3-ex-1 Exercise 1: converged histogram of the water dimer relative distance
+
+\image html trieste-3-wdimer.png "A water dimer"
+
+First of all let's start to learn something about the water dimer system by running a first simulations. You can start by creating a folder with the dimer.tpr file and run a simulation.
+
+\verbatim
+> gmx mdrun -s dimer.tpr
+\endverbatim
+
+In this way we have a 25ns long trajectory that we can use to have a first look at the behavior of the system.
+Is the sampling of the relative distance between the two water molecules converged?
+
+Use plumed driver to analyze the trajectory and evaluate the quality of the sampling.
+
+Here you can find a sample `plumed.dat` file that you can use as a template.
+Whenever you see an highlighted \highlight{FILL} string, this is a string that you should replace.
+
+\plumedfile
+# vim:ft=plumed
+#compute the distance between the two oxygens
+d: DISTANCE ATOMS=1,4
+#accumulate block histograms
+hh: HISTOGRAM ARG=d STRIDE=10 GRID_MIN=0 GRID_MAX=4.0 GRID_BIN=200 KERNEL=DISCRETE CLEAR=10000
+#and dump them
+DUMPGRID GRID=hh FILE=my_histogram.dat STRIDE=10000
+# Print the collective variable.
+PRINT ARG=d STRIDE=10 FILE=distance.dat
+\endplumedfile
+
+\verbatim
+> plumed driver --mf_xtc traj_comp.xtc --plumed plumed.dat
+> python3 do_block_histo.py > final-histo-10000.dat
+\endverbatim
+
+If there is something you don't remember about this procedure go back and check in \ref trieste-2 .
+There you can also find a python script to perform block averaging of the histograms and assess the error.
+The result should be comparable with the following:
+\image html trieste-3-histo-dimer.png "A histogram of the relative distance (in nm) with errors"
+Notice the peak at 0.9 nm, this is the effect of using cut-off for the calculation of the interactions in the simulation (check the run-dimer.mdp file for the properties of the run)
+
+\section trieste-3-ex-2 Exercise 2: Apply a linear restraint on the same collective variable
+Now we will try to apply a linear restraint on the relative distance and compare the resulting distribution.
+The new sampling will reflect the effect of the bias.
+Be careful about the statistics: in the simulation of exercise 1 you were post processing a trajectory of 125000 frames accumulating one frame every ten in an histogram and clearing
+the histogram after 10000 steps. As a result you had 12 blocks in the form of 11 analysis.* files and a final block named my_histogram.dat. In the following try to accumulate on the fly
+the same amount of statistics. Look into the .mdp file to see how often frames are written in a trajectory. If you write too many analysis.* files (i.e. 100 files plumed will fail
+with an error).
+
+\plumedfile
+# vim:ft=plumed
+#compute the distance between the two oxygens
+d: DISTANCE __FILL__
+#accumulate block histograms
+hh: HISTOGRAM ARG=d KERNEL=DISCRETE STRIDE=500 CLEAR=500000 GRID_MIN=0 GRID_MAX=4.0 GRID_BIN=200
+#and dump them
+DUMPGRID __FILL__
+
+#apply a linear restraint
+lr: RESTRAINT ARG=d KAPPA=0 AT=0 SLOPE=2.5
+
+# Print the collective variable and the bias.
+PRINT __FILL__
+\endplumedfile
+
+In a new folder we can run this new simulation this time biasing and analyzing the simulation on-the-fly.
+
+\verbatim
+> gmx mdrun -s dimer.tpr -plumed plumed.dat
+\endverbatim
+
+The histogram should look different.
+
+The effect of a constant bias is that of systematically changing the probability of each conformation by a factor
+\f$ \exp(+V_{bias}/k_{B}T) \f$. This means that it is easily possible to recover the un-biased distribution at least in the regions of the conformational space that have been thoroughly sampled. In practice the statistical weight of each frame is not 1 anymore but is given by the exponential of the bias.
+
+In order to recover the unbiased distribution we can post process the simulation using plumed driver to recalculate the bias felt by each frame and store this information to analyze any property. Furthermore plumed can also automatically use the bias to reweight the accumulated histogram.
+
+\plumedfile
+# vim:ft=plumed
+d: DISTANCE __FILL__
+
+lr: RESTRAINT __FILL__
+as: REWEIGHT_BIAS TEMP=298
+
+HISTOGRAM ...
+ LOGWEIGHTS=as
+ ARG=d
+ STRIDE=10
+ GRID_MIN=0 GRID_MAX=4.0 GRID_BIN=200
+ KERNEL=DISCRETE
+ CLEAR=10000
+... HISTOGRAM
+
+DUMPGRID __FILL__
+PRINT ARG=*.* FILE=COLVAR STRIDE=1
+\endplumedfile
+
+Be careful again about the difference in the way statistics is accumulated on-the-fly or for post processing. This is not critical for the result but is important in order to have comparable histograms, that is histograms with comparable noise. Remember to give different names to the new histogram otherwise the one obtained before will be overwritten.
+
+\verbatim
+> plumed driver --mf_xtc traj_comp.xtc --plumed plumed.dat
+\endverbatim
+
+\note To run block analysis of both sets of histograms you need to edit the python script because the file name is hard coded.
+
+\verbatim
+> python3 do_block_histo.py > histo-biased.dat
+> python3 do_block_histo.py > histo-reweighted.dat
+\endverbatim
+
+Now the resulting histogram should be comparable to the reference one.
+
+\section trieste-3-ex-3 Exercise 3: Apply a quadratic restraint on the same collective variable
+
+Do you expect a different behavior? This time we can write the plumed input file in such a way to compare directly the biased and unbiased histograms.
+
+\plumedfile
+# vim:ft=plumed
+#calculate the distance
+d: DISTANCE ATOMS=1,4
+#apply the quadratic restraint centered at a distance of 0.5 nm
+lr: RESTRAINT ARG=d KAPPA=10 AT=0.5
+#accumulate the biased histogram
+hh: HISTOGRAM ARG=d STRIDE=500 GRID_MIN=0 GRID_MAX=4.0 GRID_BIN=200 KERNEL=DISCRETE CLEAR=500000
+#dumpit
+DUMPGRID GRID=hh FILE=my_histogram.dat STRIDE=500000
+#calculate the weights from the constant bias
+as: REWEIGHT_BIAS TEMP=298
+#accumulate the unbiased histogram
+hhu: HISTOGRAM ARG=d STRIDE=500 GRID_MIN=0 GRID_MAX=4.0 GRID_BIN=200 KERNEL=DISCRETE CLEAR=500000 LOGWEIGHTS=as
+#dumpit
+DUMPGRID GRID=hhu FILE=myhistu.dat STRIDE=500000
+#print distance and bias
+PRINT ARG=d,lr.bias FILE=distance.dat STRIDE=50
+\endplumedfile
+
+The comparison of the two histograms with the former will show the effect of the weak quadratic bias on the simulation.
+
+\note To run block analysis of both sets of histograms you need to edit the python script because the file name is hard coded.
+
+\verbatim
+> python3 do_block_histo.py > histo-biased.dat
+> python3 do_block_histo.py > histo-reweighted.dat
+\endverbatim
+
+\section trieste-3-ex-4 Exercise 4: Apply an upper wall on the distance.
+In the above cases we have always applied weak biases. Sometimes biases are useful to prevent the system in reaching some region of the conformational space. In this case instead of using \ref RESTRAINT , we can make use of lower or upper restraints, e.g. \ref LOWER_WALLS and \ref UPPER_WALLS.
+
+What happen to the histogram when we use walls?
+
+\plumedfile
+# vim:ft=plumed
+d: DISTANCE ATOMS=1,4
+uw: UPPER_WALLS ARG=d KAPPA=1000 AT=2.5
+# accumulate the biased histogram
+__FILL__
+#dumpit
+__FILL__
+# calcualte the weights from the constant bias
+__FILL__
+#accumulate the unbiased histogram
+__FILL__
+#dumpit
+__FILL__
+#print distance and bias
+__FILL__
+\endplumedfile
+
+Run it.
+
+\verbatim
+> gmx mdrun -s dimer.tpr -plumed plumed.dat
+\endverbatim
+
+If we have not sampled a region thoroughly enough it is not possible to estimate the histogram in that region even using reweighting (reweighting is not magic!).
+
+\section trieste-3-ex-5 Exercise 5: Evaluate the free energy and use it as an external restraint
+
+The main issue in sampling rare events is that importance sampling algorithms spend more time in low energy regions and if two low energy regions are separated by a high energy one is unlikely for the sampling algorithm to cross the high energy region and reach the other low energy one. From this point of view an algorithm based on random sampling will work better in crossing the barrier. A particularly efficient sampling can be obtained if one would know the underlying free energy and thus use that to bias the sampling and make the sampling probability uniform in the regions of relevant interest.
+In this exercise we will make use of the free-energy estimate along the distance collective variable to bias the sampling of the same collective variable in the dimer simulation. To do so we will make use of a table potential applied using the \ref Bias \ref EXTERNAL. We first need to get a smooth estimate of the free-energy from our fist reference simulations, we will do this by accumulating a histogram with kernel functions, that is continuous function centered at the value of the accumulated point and added accumulated on the discrete representation of the histogram, see <a href="https://en.wikipedia.org/wiki/Kernel_density_estimation"> Kernel density estimation </a>.
+
+\plumedfile
+# vim:ft=plumed
+#calculate the distance
+d: DISTANCE ATOMS=1,4
+#accumulate the histogram using a gaussian kernel with 0.05 nm width
+hh2: HISTOGRAM ARG=d STRIDE=10 GRID_MIN=0 GRID_MAX=4.0 GRID_BIN=400 BANDWIDTH=0.05
+#convert to a free energy
+ff: CONVERT_TO_FES GRID=__FILL__ TEMP=__FILL__
+#dump the free energy
+DUMPGRID GRID=__FILL__ FILE=__FILL__
+\endplumedfile
+
+by running plumed driver on the reference trajectory we obtain a free energy estimate.
+
+\verbatim
+> plumed driver --mf_xtc traj_comp.xtc --plumed plumed.dat
+\endverbatim
+
+The resulting file for the free energy should be edited in order to:
+- Invert the sign of the free-energy and of its derivative
+- Remove some unused flag and regions with infinite potential at the boundaries
+
+The file looks like:
+
+\verbatim
+#! FIELDS d ff dff_d
+#! SET min_d 0
+#! SET max_d 4.0
+#! SET nbins_d 400
+#! SET periodic_d false
+0.060000 -34.9754 185.606
+0.070000 -26.0117 184.362
+0.080000 -20.8195 181.39
+0.090000 -17.5773 176.718
+\endverbatim
+
+where the first column is the grid spacing, the second the free energy and the third the derivative of the free energy. You can edit
+the file as you want, for example using the following bash lines:
+
+\verbatim
+grep \# ff.dat | grep -v normalisation > external.dat
+grep -v \# ff.dat | awk '{print $1, -$2, -$3}' | grep -v inf >> external.dat
+\endverbatim
+
+Furthermore edit the first line of external.dat from
+
+\verbatim
+#! FIELDS d ff dff_d
+\endverbatim
+
+to
+
+\verbatim
+#! FIELDS d ff.bias der_d
+\endverbatim
+
+Now we have an external potential that is the opposite of the free energy and we can use it in a new folder to bias a simulation:
+
+\plumedfile
+# vim:ft=plumed
+d: DISTANCE ATOMS=1,4
+EXTERNAL ARG=d FILE=__FILL__ LABEL=ff
+# accumulate the biased histogram
+__FILL__
+#dumpit
+__FILL__
+# calcualte the weights from the constant bias
+__FILL__
+#accumulate the unbiased histogram
+__FILL__
+#dumpit
+__FILL__
+#print distance and bias
+__FILL__
+\endplumedfile
+
+Run it.
+
+\verbatim
+> gmx mdrun -s dimer.tpr -plumed plumed.dat
+\endverbatim
+
+How do the biased and unbiased histograms look like? In the following we will apply this concept to sample the conformational space of a more complex system.
+
+\section trieste-3-ex-6 Exercise 6: Preliminary run with Alanine dipeptide
+
+Alanine dipeptide is characterized by multiple minima separated by relatively high free energy barriers. Here we will explore the conformational space of
+alanine dipeptide using a standard MD simulation, then instead of using the free energy as an external potential we will try to fit the potential using
+gnuplot and add a bias using an analytical function of a collective variable with \ref MATHEVAL and \ref BIASVALUE .
+
+
+As a first test lets run an MD and generate on-the-fly the free energy as a function of the phi and psi collective variables separately.
+
+\plumedfile
+# vim:ft=plumed
+MOLINFO STRUCTURE=aladip.pdb
+phi: TORSION ATOMS=@phi-2
+psi: TORSION ATOMS=@psi-2
+hhphi: HISTOGRAM ARG=phi STRIDE=10 GRID_MIN=-pi GRID_MAX=pi GRID_BIN=600 BANDWIDTH=0.05
+hhpsi: HISTOGRAM ARG=psi STRIDE=10 GRID_MIN=-pi GRID_MAX=pi GRID_BIN=600 BANDWIDTH=0.05
+ffphi: CONVERT_TO_FES GRID=hhphi TEMP=298
+ffpsi: CONVERT_TO_FES GRID=hhpsi TEMP=298
+DUMPGRID GRID=ffphi FILE=ffphi.dat
+DUMPGRID GRID=ffpsi FILE=ffpsi.dat
+PRINT ARG=phi,psi FILE=colvar.dat STRIDE=10
+\endplumedfile
+
+from the colvar file it is clear that we can quickly explore two minima but that the region for positive phi is not accessible. Instead of using the opposite
+of the free energy as a table potential here we introduce the function \ref MATHEVAL that allows defining complex analytical functions of collective variables,
+and the bias \ref BIASVALUE that allows using any continuous function of the positions as a bias.
+
+So first we need to fit the opposite of the free energy as a function of phi in the region explored with a periodic function, because of the gaussian like look
+of the minima we can fit it using <a href="https://en.wikipedia.org/wiki/Von_Mises_distribution"> the von Mises distribution</a>. In gnuplot
+
+\verbatim
+>gnuplot
+gnuplot>plot 'ffphi.dat' u 1:(-$2+31) w l
+gnuplot>f(x)=exp(k1*cos(x-a1))+exp(k2*cos(x-a2))
+gnuplot>fit [-3.:-0.6] f(x) 'ffphi.dat' u 1:(-$2+31) via k1,a1,k2,a2
+gnuplot>rep f(x)
+\endverbatim
+
+The function and the resulting parameters can be used to run a new biased simulation:
+
+\section trieste-3-ex-7 Exercise 7: First biased run with Alanine dipeptide
+
+\plumedfile
+# vim:ft=plumed
+MOLINFO STRUCTURE=aladip.pdb
+
+phi: TORSION ATOMS=@phi-2
+__FILL__
+
+MATHEVAL ...
+ARG=phi
+LABEL=doubleg
+FUNC=exp(__FILL)+__FILL__
+PERIODIC=NO
+... MATHEVAL
+
+b: BIASVALUE ARG=__FILL__
+PRINT __FILL__
+\endplumedfile
+
+It is now possible to run a second simulation and observe the new behavior. The system quickly explores a new minimum. While a quantitative estimate of the free energy difference of the old and new regions
+is out of the scope of the current exercise what we can do is to add a new von Mises function centered in the new minimum with a comparable height, in this way we can hope to facilitate a back and forth
+transition along the phi collective variable.
+
+\verbatim
+>gnuplot
+gnuplot> ...
+\endverbatim
+
+We can now run a third simulation where both regions are biased.
+
+\section trieste-3-ex-8 Exercise 8: Second biased run with Alanine dipeptide
+
+\plumedfile
+# vim:ft=plumed
+MOLINFO STRUCTURE=aladip.pdb
+
+phi: TORSION ATOMS=@phi-2
+psi: TORSION ATOMS=@psi-2
+
+
+MATHEVAL ...
+ARG=phi
+LABEL=tripleg
+FUNC=exp(k1*cos(x-a1))+exp(k2*cos(x-a2))+exp(k3*cos(x+a3))
+PERIODIC=NO
+... MATHEVAL
+
+b: BIASVALUE ARG=tripleg
+
+__FILL__
+
+ENDPLUMED
+\endplumedfile
+
+With this third simulation it should be possible to visit both regions as a function on the phi torsion. Now it is possible to reweight the sampling
+and obtain a better free energy estimate along phi.
+
+\plumedfile
+# vim:ft=plumed
+MOLINFO STRUCTURE=aladip.pdb
+
+phi: TORSION ATOMS=@phi-2
+psi: TORSION ATOMS=@psi-2
+
+MATHEVAL ...
+ARG=phi
+LABEL=tripleg
+FUNC=__FILL__
+PERIODIC=NO
+... MATHEVAL
+
+b: BIASVALUE ARG=tripleg
+as: REWEIGHT_BIAS TEMP=298
+hhphi: HISTOGRAM ARG=phi STRIDE=10 GRID_MIN=-pi GRID_MAX=pi GRID_BIN=600 BANDWIDTH=0.05 LOGWEIGHTS=as
+hhpsi: HISTOGRAM ARG=psi STRIDE=10 GRID_MIN=-pi GRID_MAX=pi GRID_BIN=600 BANDWIDTH=0.05 LOGWEIGHTS=as
+ffphi: CONVERT_TO_FES GRID=hhphi TEMP=298
+ffpsi: CONVERT_TO_FES GRID=hhpsi TEMP=298
+
+DUMPGRID GRID=ffphi FILE=ffphi.dat
+DUMPGRID GRID=ffpsi FILE=ffpsi.dat
+
+PRINT ARG=phi,psi FILE=colvar.dat STRIDE=10
+\endplumedfile
+
+If you have time you can extend this in two-dimensions using at the same time the phi and psi collective variables.
+
+
+*/
+
+link: @subpage trieste-3
+
+description: This tutorial explains how to use PLUMED to run simple restrained simulations and account for the bias in the analysis
+
+additional-files: trieste-3
--
GitLab
From dc64f14116ee1d73de2c18fa7c679a31ca72d36f Mon Sep 17 00:00:00 2001
From: carlocamilloni <carlo.camilloni@gmail.com>
Date: Sun, 21 Jul 2019 14:29:53 +0200
Subject: [PATCH 044/167] lugano-2
---
user-doc/tutorials/aa-lugano-2.txt | 299 ++------------------------
user-doc/tutorials/lugano-2/diala.pdb | 24 +++
user-doc/tutorials/lugano-2/topol.tpr | Bin 0 -> 9528 bytes
3 files changed, 41 insertions(+), 282 deletions(-)
create mode 100644 user-doc/tutorials/lugano-2/diala.pdb
create mode 100644 user-doc/tutorials/lugano-2/topol.tpr
diff --git a/user-doc/tutorials/aa-lugano-2.txt b/user-doc/tutorials/aa-lugano-2.txt
index dac69051b..b3447cda5 100644
--- a/user-doc/tutorials/aa-lugano-2.txt
+++ b/user-doc/tutorials/aa-lugano-2.txt
@@ -1,35 +1,36 @@
/**
-\page trieste-3 Trieste tutorial: Using restraints
+\page lugano-2 Lugano tutorial: Using restraints
-\section trieste-3-aims Aims
+\section lugano-2-aims Aims
-The aim of this tutorial is to introduce the users to the use of constant biases in PLUMED.
+The aim of this tutorial is to introduce the users to the use of constant biases in PLUMED and their
+application to perform a simple Umbrella Sampling WHAM simulation.
-\section trieste-3-objectives Objectives
+\section lugano-2-objectives Objectives
- Apply a restraint on a simulations over one or more collective variables
- Understand the effect of a restraint on the acquired statistics
- Perform a simple un-biasing of a restrained simulation
- Add an external potential in the form of an analytical or numerical function
+- Perform an Umbrella Sampling WHAM simulation
-\section trieste-3-resources Resources
+\section lugano-2-resources Resources
-The \tarball{trieste-3} for this tutorial contains the following files:
+The \tarball{lugano-2} for this tutorial contains the following files:
- wdimer.pdb: a PDB file for two molecules of water in vacuo
- wdimer.tpr: a GROMACS run file to perform MD of two water molecules
- diala.pdb: a PDB file for alanine dipeptide in vacuo
- diala.tpr: a GROMACS run file to perform MD of alanine dipeptide
- do_block_histo.py: the python script from \ref trieste-2 to perform block averaging over histograms
-This tutorial has been tested on a pre-release version of version 2.4. However, it should not take advantage
-of 2.4-only features, thus should also work with version 2.3.
+This tutorial has been tested with version 2.5.
-\section trieste-3-intro Introduction
+\section lugano-2-intro Introduction
PLUMED can calculate conformational properties of a system a posteriori as well as on-the-fly. This information can be use to manipulate a simulation on-the-fly. This means adding energy terms in addition to those of the original Hamiltonian. This additional energy terms are usually referred as \ref Bias. In the following we will see how to apply a constant bias potential with PLUMED. It is preferable to run each exercise in a separate folder.
\hidden{Summary of theory}
-\subsection trieste-3-theory-biased-sampling Biased sampling
+\subsection lugano-2-theory-biased-sampling Biased sampling
A system at temperature \f$ T\f$ samples
conformations from the canonical ensemble:
@@ -104,277 +105,11 @@ than frames that has been explored with a less disfavoring bias potential.
\endhidden
-We will make use of two toy models: the first is a water dimer, i.e. two molecules of water in vacuo, that we will use to compare the effect of a constant bias on the equilibrium properties of the system that in this case can be readily computed. The second toy model is alanine dipeptide in vacuo. This system is more challenging to characterize with a standard MD simulation and we will see how we can use an interactive approach to to build a constant bias that will help in flattening the underlying free energy surface and thus sped up the sampling.
+We will make use as a toy-model of alanine dipeptide: we will see how we can use an iterative approach to build a constant bias to speed up the sampling.
\note Create a folder for each exercise and use sub-folders if you want to run the same simulation with multiple choices for the parameters
-\section trieste-3-ex-1 Exercise 1: converged histogram of the water dimer relative distance
-
-\image html trieste-3-wdimer.png "A water dimer"
-
-First of all let's start to learn something about the water dimer system by running a first simulations. You can start by creating a folder with the dimer.tpr file and run a simulation.
-
-\verbatim
-> gmx mdrun -s dimer.tpr
-\endverbatim
-
-In this way we have a 25ns long trajectory that we can use to have a first look at the behavior of the system.
-Is the sampling of the relative distance between the two water molecules converged?
-
-Use plumed driver to analyze the trajectory and evaluate the quality of the sampling.
-
-Here you can find a sample `plumed.dat` file that you can use as a template.
-Whenever you see an highlighted \highlight{FILL} string, this is a string that you should replace.
-
-\plumedfile
-# vim:ft=plumed
-#compute the distance between the two oxygens
-d: DISTANCE ATOMS=1,4
-#accumulate block histograms
-hh: HISTOGRAM ARG=d STRIDE=10 GRID_MIN=0 GRID_MAX=4.0 GRID_BIN=200 KERNEL=DISCRETE CLEAR=10000
-#and dump them
-DUMPGRID GRID=hh FILE=my_histogram.dat STRIDE=10000
-# Print the collective variable.
-PRINT ARG=d STRIDE=10 FILE=distance.dat
-\endplumedfile
-
-\verbatim
-> plumed driver --mf_xtc traj_comp.xtc --plumed plumed.dat
-> python3 do_block_histo.py > final-histo-10000.dat
-\endverbatim
-
-If there is something you don't remember about this procedure go back and check in \ref trieste-2 .
-There you can also find a python script to perform block averaging of the histograms and assess the error.
-The result should be comparable with the following:
-\image html trieste-3-histo-dimer.png "A histogram of the relative distance (in nm) with errors"
-Notice the peak at 0.9 nm, this is the effect of using cut-off for the calculation of the interactions in the simulation (check the run-dimer.mdp file for the properties of the run)
-
-\section trieste-3-ex-2 Exercise 2: Apply a linear restraint on the same collective variable
-Now we will try to apply a linear restraint on the relative distance and compare the resulting distribution.
-The new sampling will reflect the effect of the bias.
-Be careful about the statistics: in the simulation of exercise 1 you were post processing a trajectory of 125000 frames accumulating one frame every ten in an histogram and clearing
-the histogram after 10000 steps. As a result you had 12 blocks in the form of 11 analysis.* files and a final block named my_histogram.dat. In the following try to accumulate on the fly
-the same amount of statistics. Look into the .mdp file to see how often frames are written in a trajectory. If you write too many analysis.* files (i.e. 100 files plumed will fail
-with an error).
-
-\plumedfile
-# vim:ft=plumed
-#compute the distance between the two oxygens
-d: DISTANCE __FILL__
-#accumulate block histograms
-hh: HISTOGRAM ARG=d KERNEL=DISCRETE STRIDE=500 CLEAR=500000 GRID_MIN=0 GRID_MAX=4.0 GRID_BIN=200
-#and dump them
-DUMPGRID __FILL__
-
-#apply a linear restraint
-lr: RESTRAINT ARG=d KAPPA=0 AT=0 SLOPE=2.5
-
-# Print the collective variable and the bias.
-PRINT __FILL__
-\endplumedfile
-
-In a new folder we can run this new simulation this time biasing and analyzing the simulation on-the-fly.
-
-\verbatim
-> gmx mdrun -s dimer.tpr -plumed plumed.dat
-\endverbatim
-
-The histogram should look different.
-
-The effect of a constant bias is that of systematically changing the probability of each conformation by a factor
-\f$ \exp(+V_{bias}/k_{B}T) \f$. This means that it is easily possible to recover the un-biased distribution at least in the regions of the conformational space that have been thoroughly sampled. In practice the statistical weight of each frame is not 1 anymore but is given by the exponential of the bias.
-
-In order to recover the unbiased distribution we can post process the simulation using plumed driver to recalculate the bias felt by each frame and store this information to analyze any property. Furthermore plumed can also automatically use the bias to reweight the accumulated histogram.
-
-\plumedfile
-# vim:ft=plumed
-d: DISTANCE __FILL__
-
-lr: RESTRAINT __FILL__
-as: REWEIGHT_BIAS TEMP=298
-
-HISTOGRAM ...
- LOGWEIGHTS=as
- ARG=d
- STRIDE=10
- GRID_MIN=0 GRID_MAX=4.0 GRID_BIN=200
- KERNEL=DISCRETE
- CLEAR=10000
-... HISTOGRAM
-
-DUMPGRID __FILL__
-PRINT ARG=*.* FILE=COLVAR STRIDE=1
-\endplumedfile
-
-Be careful again about the difference in the way statistics is accumulated on-the-fly or for post processing. This is not critical for the result but is important in order to have comparable histograms, that is histograms with comparable noise. Remember to give different names to the new histogram otherwise the one obtained before will be overwritten.
-
-\verbatim
-> plumed driver --mf_xtc traj_comp.xtc --plumed plumed.dat
-\endverbatim
-
-\note To run block analysis of both sets of histograms you need to edit the python script because the file name is hard coded.
-
-\verbatim
-> python3 do_block_histo.py > histo-biased.dat
-> python3 do_block_histo.py > histo-reweighted.dat
-\endverbatim
-
-Now the resulting histogram should be comparable to the reference one.
-
-\section trieste-3-ex-3 Exercise 3: Apply a quadratic restraint on the same collective variable
-
-Do you expect a different behavior? This time we can write the plumed input file in such a way to compare directly the biased and unbiased histograms.
-
-\plumedfile
-# vim:ft=plumed
-#calculate the distance
-d: DISTANCE ATOMS=1,4
-#apply the quadratic restraint centered at a distance of 0.5 nm
-lr: RESTRAINT ARG=d KAPPA=10 AT=0.5
-#accumulate the biased histogram
-hh: HISTOGRAM ARG=d STRIDE=500 GRID_MIN=0 GRID_MAX=4.0 GRID_BIN=200 KERNEL=DISCRETE CLEAR=500000
-#dumpit
-DUMPGRID GRID=hh FILE=my_histogram.dat STRIDE=500000
-#calculate the weights from the constant bias
-as: REWEIGHT_BIAS TEMP=298
-#accumulate the unbiased histogram
-hhu: HISTOGRAM ARG=d STRIDE=500 GRID_MIN=0 GRID_MAX=4.0 GRID_BIN=200 KERNEL=DISCRETE CLEAR=500000 LOGWEIGHTS=as
-#dumpit
-DUMPGRID GRID=hhu FILE=myhistu.dat STRIDE=500000
-#print distance and bias
-PRINT ARG=d,lr.bias FILE=distance.dat STRIDE=50
-\endplumedfile
-
-The comparison of the two histograms with the former will show the effect of the weak quadratic bias on the simulation.
-
-\note To run block analysis of both sets of histograms you need to edit the python script because the file name is hard coded.
-
-\verbatim
-> python3 do_block_histo.py > histo-biased.dat
-> python3 do_block_histo.py > histo-reweighted.dat
-\endverbatim
-
-\section trieste-3-ex-4 Exercise 4: Apply an upper wall on the distance.
-In the above cases we have always applied weak biases. Sometimes biases are useful to prevent the system in reaching some region of the conformational space. In this case instead of using \ref RESTRAINT , we can make use of lower or upper restraints, e.g. \ref LOWER_WALLS and \ref UPPER_WALLS.
-
-What happen to the histogram when we use walls?
-
-\plumedfile
-# vim:ft=plumed
-d: DISTANCE ATOMS=1,4
-uw: UPPER_WALLS ARG=d KAPPA=1000 AT=2.5
-# accumulate the biased histogram
-__FILL__
-#dumpit
-__FILL__
-# calcualte the weights from the constant bias
-__FILL__
-#accumulate the unbiased histogram
-__FILL__
-#dumpit
-__FILL__
-#print distance and bias
-__FILL__
-\endplumedfile
-
-Run it.
-
-\verbatim
-> gmx mdrun -s dimer.tpr -plumed plumed.dat
-\endverbatim
-
-If we have not sampled a region thoroughly enough it is not possible to estimate the histogram in that region even using reweighting (reweighting is not magic!).
-
-\section trieste-3-ex-5 Exercise 5: Evaluate the free energy and use it as an external restraint
-
-The main issue in sampling rare events is that importance sampling algorithms spend more time in low energy regions and if two low energy regions are separated by a high energy one is unlikely for the sampling algorithm to cross the high energy region and reach the other low energy one. From this point of view an algorithm based on random sampling will work better in crossing the barrier. A particularly efficient sampling can be obtained if one would know the underlying free energy and thus use that to bias the sampling and make the sampling probability uniform in the regions of relevant interest.
-In this exercise we will make use of the free-energy estimate along the distance collective variable to bias the sampling of the same collective variable in the dimer simulation. To do so we will make use of a table potential applied using the \ref Bias \ref EXTERNAL. We first need to get a smooth estimate of the free-energy from our fist reference simulations, we will do this by accumulating a histogram with kernel functions, that is continuous function centered at the value of the accumulated point and added accumulated on the discrete representation of the histogram, see <a href="https://en.wikipedia.org/wiki/Kernel_density_estimation"> Kernel density estimation </a>.
-
-\plumedfile
-# vim:ft=plumed
-#calculate the distance
-d: DISTANCE ATOMS=1,4
-#accumulate the histogram using a gaussian kernel with 0.05 nm width
-hh2: HISTOGRAM ARG=d STRIDE=10 GRID_MIN=0 GRID_MAX=4.0 GRID_BIN=400 BANDWIDTH=0.05
-#convert to a free energy
-ff: CONVERT_TO_FES GRID=__FILL__ TEMP=__FILL__
-#dump the free energy
-DUMPGRID GRID=__FILL__ FILE=__FILL__
-\endplumedfile
-
-by running plumed driver on the reference trajectory we obtain a free energy estimate.
-
-\verbatim
-> plumed driver --mf_xtc traj_comp.xtc --plumed plumed.dat
-\endverbatim
-
-The resulting file for the free energy should be edited in order to:
-- Invert the sign of the free-energy and of its derivative
-- Remove some unused flag and regions with infinite potential at the boundaries
-
-The file looks like:
-
-\verbatim
-#! FIELDS d ff dff_d
-#! SET min_d 0
-#! SET max_d 4.0
-#! SET nbins_d 400
-#! SET periodic_d false
-0.060000 -34.9754 185.606
-0.070000 -26.0117 184.362
-0.080000 -20.8195 181.39
-0.090000 -17.5773 176.718
-\endverbatim
-
-where the first column is the grid spacing, the second the free energy and the third the derivative of the free energy. You can edit
-the file as you want, for example using the following bash lines:
-
-\verbatim
-grep \# ff.dat | grep -v normalisation > external.dat
-grep -v \# ff.dat | awk '{print $1, -$2, -$3}' | grep -v inf >> external.dat
-\endverbatim
-
-Furthermore edit the first line of external.dat from
-
-\verbatim
-#! FIELDS d ff dff_d
-\endverbatim
-
-to
-
-\verbatim
-#! FIELDS d ff.bias der_d
-\endverbatim
-
-Now we have an external potential that is the opposite of the free energy and we can use it in a new folder to bias a simulation:
-
-\plumedfile
-# vim:ft=plumed
-d: DISTANCE ATOMS=1,4
-EXTERNAL ARG=d FILE=__FILL__ LABEL=ff
-# accumulate the biased histogram
-__FILL__
-#dumpit
-__FILL__
-# calcualte the weights from the constant bias
-__FILL__
-#accumulate the unbiased histogram
-__FILL__
-#dumpit
-__FILL__
-#print distance and bias
-__FILL__
-\endplumedfile
-
-Run it.
-
-\verbatim
-> gmx mdrun -s dimer.tpr -plumed plumed.dat
-\endverbatim
-
-How do the biased and unbiased histograms look like? In the following we will apply this concept to sample the conformational space of a more complex system.
-
-\section trieste-3-ex-6 Exercise 6: Preliminary run with Alanine dipeptide
+\section lugano-2-ex-1 Exercise 1: Preliminary run with alanine dipeptide
Alanine dipeptide is characterized by multiple minima separated by relatively high free energy barriers. Here we will explore the conformational space of
alanine dipeptide using a standard MD simulation, then instead of using the free energy as an external potential we will try to fit the potential using
@@ -414,7 +149,7 @@ gnuplot>rep f(x)
The function and the resulting parameters can be used to run a new biased simulation:
-\section trieste-3-ex-7 Exercise 7: First biased run with Alanine dipeptide
+\section lugano-2-ex-7 Exercise 7: First biased run with Alanine dipeptide
\plumedfile
# vim:ft=plumed
@@ -445,7 +180,7 @@ gnuplot> ...
We can now run a third simulation where both regions are biased.
-\section trieste-3-ex-8 Exercise 8: Second biased run with Alanine dipeptide
+\section lugano-2-ex-8 Exercise 8: Second biased run with Alanine dipeptide
\plumedfile
# vim:ft=plumed
@@ -504,8 +239,8 @@ If you have time you can extend this in two-dimensions using at the same time th
*/
-link: @subpage trieste-3
+link: @subpage lugano-2
description: This tutorial explains how to use PLUMED to run simple restrained simulations and account for the bias in the analysis
-additional-files: trieste-3
+additional-files: lugano-2
diff --git a/user-doc/tutorials/lugano-2/diala.pdb b/user-doc/tutorials/lugano-2/diala.pdb
new file mode 100644
index 000000000..2adf83e01
--- /dev/null
+++ b/user-doc/tutorials/lugano-2/diala.pdb
@@ -0,0 +1,24 @@
+ATOM 1 1HH3 ACE 1 15.700 13.120 -0.270 1.00 0.00
+ATOM 2 CH3 ACE 1 14.670 12.910 -0.560 1.00 0.00
+ATOM 3 2HH3 ACE 1 14.080 12.680 0.330 1.00 0.00
+ATOM 4 3HH3 ACE 1 14.550 12.130 -1.310 1.00 0.00
+ATOM 5 C ACE 1 14.140 14.180 -1.210 1.00 0.00
+ATOM 6 O ACE 1 12.990 14.170 -1.650 1.00 0.00
+ATOM 7 N ALA 2 14.940 15.200 -1.540 1.00 0.00
+ATOM 8 H ALA 2 15.870 15.140 -1.150 1.00 0.00
+ATOM 9 CA ALA 2 14.600 16.550 -1.940 1.00 0.00
+ATOM 10 HA ALA 2 13.610 16.860 -1.590 1.00 0.00
+ATOM 11 CB ALA 2 15.650 17.430 -1.260 1.00 0.00
+ATOM 12 HB1 ALA 2 16.670 17.190 -1.550 1.00 0.00
+ATOM 13 HB2 ALA 2 15.420 18.460 -1.520 1.00 0.00
+ATOM 14 HB3 ALA 2 15.490 17.340 -0.190 1.00 0.00
+ATOM 15 C ALA 2 14.330 16.660 -3.430 1.00 0.00
+ATOM 16 O ALA 2 14.330 17.750 -4.010 1.00 0.00
+ATOM 17 N NME 3 14.120 15.510 -4.080 1.00 0.00
+ATOM 18 H NME 3 13.940 14.630 -3.620 1.00 0.00
+ATOM 19 CH3 NME 3 13.800 15.620 -5.490 1.00 0.00
+ATOM 20 1HH3 NME 3 13.140 14.830 -5.860 1.00 0.00
+ATOM 21 2HH3 NME 3 13.250 16.540 -5.710 1.00 0.00
+ATOM 22 3HH3 NME 3 14.690 15.590 -6.120 1.00 0.00
+TER
+ENDMDL
diff --git a/user-doc/tutorials/lugano-2/topol.tpr b/user-doc/tutorials/lugano-2/topol.tpr
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--
GitLab
From b853488d087ca0a322d0e69930253dc912ea81ee Mon Sep 17 00:00:00 2001
From: carlocamilloni <carlo.camilloni@gmail.com>
Date: Sun, 21 Jul 2019 18:26:18 +0200
Subject: [PATCH 045/167] lugano-2: more
---
user-doc/tutorials/aa-lugano-2.txt | 131 +++++++++++++++++---------
user-doc/tutorials/lugano-2/topol.tpr | Bin 9528 -> 9568 bytes
2 files changed, 85 insertions(+), 46 deletions(-)
diff --git a/user-doc/tutorials/aa-lugano-2.txt b/user-doc/tutorials/aa-lugano-2.txt
index b3447cda5..bda5d23c8 100644
--- a/user-doc/tutorials/aa-lugano-2.txt
+++ b/user-doc/tutorials/aa-lugano-2.txt
@@ -113,103 +113,138 @@ We will make use as a toy-model of alanine dipeptide: we will see how we can use
Alanine dipeptide is characterized by multiple minima separated by relatively high free energy barriers. Here we will explore the conformational space of
alanine dipeptide using a standard MD simulation, then instead of using the free energy as an external potential we will try to fit the potential using
-gnuplot and add a bias using an analytical function of a collective variable with \ref MATHEVAL and \ref BIASVALUE .
-
+gnuplot and add a bias using an analytical function of a collective variable with \ref CUSTOM and \ref BIASVALUE .
As a first test lets run an MD and generate on-the-fly the free energy as a function of the phi and psi collective variables separately.
+This is an example input file to calculate the phi and psi angles on the fly and accumulate two 1D histograms from which calculating the free energy.
+
\plumedfile
# vim:ft=plumed
-MOLINFO STRUCTURE=aladip.pdb
+MOLINFO STRUCTURE=diala.pdb
phi: TORSION ATOMS=@phi-2
psi: TORSION ATOMS=@psi-2
-hhphi: HISTOGRAM ARG=phi STRIDE=10 GRID_MIN=-pi GRID_MAX=pi GRID_BIN=600 BANDWIDTH=0.05
-hhpsi: HISTOGRAM ARG=psi STRIDE=10 GRID_MIN=-pi GRID_MAX=pi GRID_BIN=600 BANDWIDTH=0.05
-ffphi: CONVERT_TO_FES GRID=hhphi TEMP=298
-ffpsi: CONVERT_TO_FES GRID=hhpsi TEMP=298
-DUMPGRID GRID=ffphi FILE=ffphi.dat
-DUMPGRID GRID=ffpsi FILE=ffpsi.dat
-PRINT ARG=phi,psi FILE=colvar.dat STRIDE=10
+hhphi: HISTOGRAM ARG=phi STRIDE=50 GRID_MIN=-pi GRID_MAX=pi GRID_BIN=600 BANDWIDTH=0.05
+hhpsi: HISTOGRAM ARG=psi STRIDE=50 GRID_MIN=-pi GRID_MAX=pi GRID_BIN=600 BANDWIDTH=0.05
+ffphi: CONVERT_TO_FES GRID=hhphi
+ffpsi: CONVERT_TO_FES GRID=hhpsi
+DUMPGRID GRID=ffphi FILE=fes_phi STRIDE=100000
+DUMPGRID GRID=ffpsi FILE=fes_psi STRIDE=100000
+PRINT ARG=phi,psi FILE=colvar.dat STRIDE=50
\endplumedfile
-from the colvar file it is clear that we can quickly explore two minima but that the region for positive phi is not accessible. Instead of using the opposite
-of the free energy as a table potential here we introduce the function \ref MATHEVAL that allows defining complex analytical functions of collective variables,
-and the bias \ref BIASVALUE that allows using any continuous function of the positions as a bias.
+run it with gromacs as
+
+\verbatim
+gmx mdrun -s topol -plumed plumed.dat -nb cpu -v
+\endverbatim
+
+from the colvar file it is clear that we can quickly explore two minima but that the region for positive phi is not accessible. Ideally we would like to speed up the sampling
+of regions that are not visited spontaneously by MD. We have multiple possibilities. One option could be to use as a bias the opposite of the accumulated free-energy using \ref EXTERNAL .
+Another option can be to fit the FES and use the fit. This is what we will do, but first of all take a look at the fes accummulated in time.
+
+\verbatim
+>gnuplot
+plot [for i=0:9] 'analysis.'.i.'fes_phi' u 1:2 w l t''.i
+rep 'fes_phi' u 1:2 w l t'final'
+plot [for i=0:9] 'analysis.'.i.'fes_psi' u 1:2 w l t''.i
+rep 'fes_psi' u 1:2 w l t'final'
+\endverbatim
So first we need to fit the opposite of the free energy as a function of phi in the region explored with a periodic function, because of the gaussian like look
of the minima we can fit it using <a href="https://en.wikipedia.org/wiki/Von_Mises_distribution"> the von Mises distribution</a>. In gnuplot
\verbatim
>gnuplot
-gnuplot>plot 'ffphi.dat' u 1:(-$2+31) w l
+gnuplot>plot 'fes_phi' u 1:(-$2) w l
+\endverbatim
+
+Now find a value such as the fes is always positive, e.g. ~38
+
+\verbatim
+gnuplot>plot 'fes_phi' u 1:(-$2+38) w l
gnuplot>f(x)=exp(k1*cos(x-a1))+exp(k2*cos(x-a2))
-gnuplot>fit [-3.:-0.6] f(x) 'ffphi.dat' u 1:(-$2+31) via k1,a1,k2,a2
+gnuplot>k1=2
+gnuplot>k2=2
+gnuplot>fit [-3.:-0.6] f(x) 'fes_phi' u 1:(-$2+38) via k1,a1,k2,a2
gnuplot>rep f(x)
\endverbatim
The function and the resulting parameters can be used to run a new biased simulation:
-\section lugano-2-ex-7 Exercise 7: First biased run with Alanine dipeptide
+\section lugano-2-ex-2 Exercise 2: First biased run with alanine dipeptide
+
+To the above file we add a few lines to define using \ref CUSTOM a function of the angle phi.
\plumedfile
# vim:ft=plumed
-MOLINFO STRUCTURE=aladip.pdb
-
+MOLINFO STRUCTURE=diala.pdb
phi: TORSION ATOMS=@phi-2
-__FILL__
+psi: TORSION ATOMS=@psi-2
-MATHEVAL ...
+CUSTOM ...
ARG=phi
LABEL=doubleg
-FUNC=exp(__FILL)+__FILL__
+FUNC=exp(__FILL__*cos(x-__FILL__))+exp(__FILL__*cos(x-__FILL__))
PERIODIC=NO
-... MATHEVAL
+... CUSTOM
-b: BIASVALUE ARG=__FILL__
-PRINT __FILL__
+b: BIASVALUE ARG=doubleg
+
+hhphi: HISTOGRAM ARG=phi STRIDE=50 GRID_MIN=-pi GRID_MAX=pi GRID_BIN=600 BANDWIDTH=0.1
+hhpsi: HISTOGRAM ARG=psi STRIDE=50 GRID_MIN=-pi GRID_MAX=pi GRID_BIN=600 BANDWIDTH=0.1
+ffphi: CONVERT_TO_FES GRID=hhphi
+ffpsi: CONVERT_TO_FES GRID=hhpsi
+DUMPGRID GRID=ffphi FILE=fes_phi STRIDE=100000
+DUMPGRID GRID=ffpsi FILE=fes_psi STRIDE=100000
+PRINT ARG=phi,psi,b.bias FILE=colvar.dat STRIDE=50
\endplumedfile
It is now possible to run a second simulation and observe the new behavior. The system quickly explores a new minimum. While a quantitative estimate of the free energy difference of the old and new regions
is out of the scope of the current exercise what we can do is to add a new von Mises function centered in the new minimum with a comparable height, in this way we can hope to facilitate a back and forth
-transition along the phi collective variable.
+transition along the phi collective variable. Look at the old and new free energy and add a third exponential function to \ref CUSTOM centered in the new minimun.
\verbatim
->gnuplot
-gnuplot> ...
+gnuplot> plot 'fes_phi' u 1:(-$2+38) w l
+gnuplot> f(x)=exp(k3*cos(x-a3))
+gnuplot>k3=2
+gnuplot> fit f(x) 'fes_phi' u 1:(-$2+38) via k3,a3
\endverbatim
We can now run a third simulation where both regions are biased.
-\section lugano-2-ex-8 Exercise 8: Second biased run with Alanine dipeptide
+\section lugano-2-ex-3 Exercise 3: Second biased run with alanine dipeptide
\plumedfile
-# vim:ft=plumed
-MOLINFO STRUCTURE=aladip.pdb
-
+MOLINFO STRUCTURE=diala.pdb
phi: TORSION ATOMS=@phi-2
psi: TORSION ATOMS=@psi-2
-
-MATHEVAL ...
+CUSTOM ...
ARG=phi
LABEL=tripleg
-FUNC=exp(k1*cos(x-a1))+exp(k2*cos(x-a2))+exp(k3*cos(x+a3))
+FUNC=exp(__FILL__*cos(x-__FILL__))+exp(__FILL__*cos(x-__FILL__))+exp(__FILL__*cos(x-__FILL__))
PERIODIC=NO
-... MATHEVAL
+... CUSTOM
b: BIASVALUE ARG=tripleg
-__FILL__
-
-ENDPLUMED
+hhphi: HISTOGRAM ARG=phi STRIDE=50 GRID_MIN=-pi GRID_MAX=pi GRID_BIN=600 BANDWIDTH=0.1
+hhpsi: HISTOGRAM ARG=psi STRIDE=50 GRID_MIN=-pi GRID_MAX=pi GRID_BIN=600 BANDWIDTH=0.1
+ffphi: CONVERT_TO_FES GRID=hhphi
+ffpsi: CONVERT_TO_FES GRID=hhpsi
+DUMPGRID GRID=ffphi FILE=fes_phi STRIDE=100000
+DUMPGRID GRID=ffpsi FILE=fes_psi STRIDE=100000
+PRINT ARG=phi,psi,b.bias FILE=colvar.dat STRIDE=50
\endplumedfile
-With this third simulation it should be possible to visit both regions as a function on the phi torsion. Now it is possible to reweight the sampling
+With this third simulation it should be possible to visit both regions as a function on the phi torsion. The resulting free energy is now reporting about the biased simulation
+is flatter than the former even if not flat everywhere. Now it is possible to reweight the sampling
and obtain a better free energy estimate along phi.
\plumedfile
# vim:ft=plumed
-MOLINFO STRUCTURE=aladip.pdb
+MOLINFO STRUCTURE=diala.pdb
phi: TORSION ATOMS=@phi-2
psi: TORSION ATOMS=@psi-2
@@ -222,21 +257,25 @@ PERIODIC=NO
... MATHEVAL
b: BIASVALUE ARG=tripleg
-as: REWEIGHT_BIAS TEMP=298
-hhphi: HISTOGRAM ARG=phi STRIDE=10 GRID_MIN=-pi GRID_MAX=pi GRID_BIN=600 BANDWIDTH=0.05 LOGWEIGHTS=as
-hhpsi: HISTOGRAM ARG=psi STRIDE=10 GRID_MIN=-pi GRID_MAX=pi GRID_BIN=600 BANDWIDTH=0.05 LOGWEIGHTS=as
-ffphi: CONVERT_TO_FES GRID=hhphi TEMP=298
-ffpsi: CONVERT_TO_FES GRID=hhpsi TEMP=298
+as: REWEIGHT_BIAS ARG=b.bias
+
+hhphi: HISTOGRAM ARG=phi STRIDE=50 GRID_MIN=-pi GRID_MAX=pi GRID_BIN=600 BANDWIDTH=0.1 LOGWEIGHTS=as
+hhpsi: HISTOGRAM ARG=psi STRIDE=50 GRID_MIN=-pi GRID_MAX=pi GRID_BIN=600 BANDWIDTH=0.1 LOGWEIGHTS=as
+ffphi: CONVERT_TO_FES GRID=hhphi
+ffpsi: CONVERT_TO_FES GRID=hhpsi
DUMPGRID GRID=ffphi FILE=ffphi.dat
DUMPGRID GRID=ffpsi FILE=ffpsi.dat
-PRINT ARG=phi,psi FILE=colvar.dat STRIDE=10
+PRINT ARG=phi,psi,b FILE=colvar.dat STRIDE=50
\endplumedfile
If you have time you can extend this in two-dimensions using at the same time the phi and psi collective variables.
+Now you have performed an original Umbrella Sampling calculation. This is not particularly easy to setup nor robust, even if from a modern
+perspective it is a very rough implementation of \ref METAD
+In the next exercise we will perform a common WHAM Umbrella Sampling simulation.
*/
link: @subpage lugano-2
diff --git a/user-doc/tutorials/lugano-2/topol.tpr b/user-doc/tutorials/lugano-2/topol.tpr
index 9bbf71ba8d08c5b5f38ec8a936e4156e171ee6c1..5a1f1ddf1367785c59c86e23db16481aaeb6f89a 100644
GIT binary patch
delta 171
zcmdnt^}tJkfq{V^i21@?gMvN%{S=H03@!A`fFcYGEI?c^Q9+-zfq{XMVPnV%MGlZK
z1HY5QWEG_hp8r4q7GPjtn%tu#GkJ%S1&af->7~tIlvJ2}>>HqxAl*<~5(^4)GE-A@
i)AEawQ;Wg!{y-8gpPG}JTvC*otecjZnv(*TX8-{Gt0K7o
delta 92
zcmaFhwZlt+fq{V!h<U?YgMvN%{S-{~4E0Qa0zkk5#OV_i^jR5!491NiClopUL&0Pf
grHqNK{FA3Eg|h5#U|`t%K}m&aV!s53J&*$e08peF7ytkO
--
GitLab
From fe1aa55231a81e77411759f70ae34f34f13fedc6 Mon Sep 17 00:00:00 2001
From: carlocamilloni <carlo.camilloni@gmail.com>
Date: Sun, 21 Jul 2019 18:26:44 +0200
Subject: [PATCH 046/167] solutions for lugano-2
---
.../lugano-2/.solutions/plumed_ex2.dat | 22 +++++++++++++++++++
.../lugano-2/.solutions/plumed_ex3.dat | 22 +++++++++++++++++++
2 files changed, 44 insertions(+)
create mode 100644 user-doc/tutorials/lugano-2/.solutions/plumed_ex2.dat
create mode 100644 user-doc/tutorials/lugano-2/.solutions/plumed_ex3.dat
diff --git a/user-doc/tutorials/lugano-2/.solutions/plumed_ex2.dat b/user-doc/tutorials/lugano-2/.solutions/plumed_ex2.dat
new file mode 100644
index 000000000..61e703e9f
--- /dev/null
+++ b/user-doc/tutorials/lugano-2/.solutions/plumed_ex2.dat
@@ -0,0 +1,22 @@
+# vim:ft=plumed
+MOLINFO STRUCTURE=diala.pdb
+phi: TORSION ATOMS=@phi-2
+psi: TORSION ATOMS=@psi-2
+
+CUSTOM ...
+ARG=phi
+LABEL=doubleg
+FUNC=exp(-3.58*cos(x-0.53))+exp(-3.59*cos(x-1.87))
+PERIODIC=NO
+... CUSTOM
+
+b: BIASVALUE ARG=doubleg
+
+hhphi: HISTOGRAM ARG=phi STRIDE=50 GRID_MIN=-pi GRID_MAX=pi GRID_BIN=600 BANDWIDTH=0.1
+hhpsi: HISTOGRAM ARG=psi STRIDE=50 GRID_MIN=-pi GRID_MAX=pi GRID_BIN=600 BANDWIDTH=0.1
+ffphi: CONVERT_TO_FES GRID=hhphi
+ffpsi: CONVERT_TO_FES GRID=hhpsi
+
+DUMPGRID GRID=ffphi FILE=fes_phi STRIDE=100000
+DUMPGRID GRID=ffpsi FILE=fes_psi STRIDE=100000
+PRINT ARG=phi,psi,b.bias FILE=colvar.dat STRIDE=50
diff --git a/user-doc/tutorials/lugano-2/.solutions/plumed_ex3.dat b/user-doc/tutorials/lugano-2/.solutions/plumed_ex3.dat
new file mode 100644
index 000000000..ef3e96740
--- /dev/null
+++ b/user-doc/tutorials/lugano-2/.solutions/plumed_ex3.dat
@@ -0,0 +1,22 @@
+# vim:ft=plumed
+MOLINFO STRUCTURE=diala.pdb
+phi: TORSION ATOMS=@phi-2
+psi: TORSION ATOMS=@psi-2
+
+CUSTOM ...
+ARG=phi
+LABEL=tripleg
+FUNC=exp(3.58*cos(x+2.61))+exp(3.59*cos(x-5.01))+exp(3.50*cos(x-1.02))
+PERIODIC=NO
+... CUSTOM
+
+b: BIASVALUE ARG=tripleg
+
+hhphi: HISTOGRAM ARG=phi STRIDE=50 GRID_MIN=-pi GRID_MAX=pi GRID_BIN=600 BANDWIDTH=0.1
+hhpsi: HISTOGRAM ARG=psi STRIDE=50 GRID_MIN=-pi GRID_MAX=pi GRID_BIN=600 BANDWIDTH=0.1
+ffphi: CONVERT_TO_FES GRID=hhphi
+ffpsi: CONVERT_TO_FES GRID=hhpsi
+
+DUMPGRID GRID=ffphi FILE=fes_phi STRIDE=100000
+DUMPGRID GRID=ffpsi FILE=fes_psi STRIDE=100000
+PRINT ARG=phi,psi,b.bias FILE=colvar.dat STRIDE=50
--
GitLab
From edeb43ba3ae6de3f1e48589542b06dea2532cf80 Mon Sep 17 00:00:00 2001
From: Giovanni Bussi <giovanni.bussi@gmail.com>
Date: Sun, 21 Jul 2019 18:38:00 +0200
Subject: [PATCH 047/167] Revert "official ftp for xdrfile"
This reverts commit 1486c3373df4c65a3430aa5589e0be7889e0546f.
---
.travis/install.xdrfile | 5 +++--
1 file changed, 3 insertions(+), 2 deletions(-)
diff --git a/.travis/install.xdrfile b/.travis/install.xdrfile
index 6b77b96f8..e30bb5a31 100755
--- a/.travis/install.xdrfile
+++ b/.travis/install.xdrfile
@@ -6,11 +6,12 @@ set -x
cd "$(mktemp -dt plumed.XXXXXX)"
echo "installing xdrfile library"
-wget ftp://ftp.gromacs.org/pub/contrib/xdrfile-1.1.4.tar.gz
+# wget ftp://ftp.gromacs.org/pub/contrib/xdrfile-1.1.4.tar.gz
# xdrfile was removed from gromacs ftp
# as a workaround I added a copy to people.sissa.it/~bussi/plumed
# this complies with its license
-# wget people.sissa.it/~bussi/plumed/xdrfile-1.1.4.tar.gz
+
+wget people.sissa.it/~bussi/plumed/xdrfile-1.1.4.tar.gz
tar xzf xdrfile-1.1.4.tar.gz
--
GitLab
From f0cc9dcdc774e3cec4da757cb33715e73754de23 Mon Sep 17 00:00:00 2001
From: Giovanni Bussi <giovanni.bussi@gmail.com>
Date: Sun, 21 Jul 2019 18:44:29 +0200
Subject: [PATCH 048/167] added mirror for xdrfile lib on our github
organization
---
.travis/install.xdrfile | 4 +++-
1 file changed, 3 insertions(+), 1 deletion(-)
diff --git a/.travis/install.xdrfile b/.travis/install.xdrfile
index e30bb5a31..f095dad78 100755
--- a/.travis/install.xdrfile
+++ b/.travis/install.xdrfile
@@ -10,8 +10,10 @@ echo "installing xdrfile library"
# xdrfile was removed from gromacs ftp
# as a workaround I added a copy to people.sissa.it/~bussi/plumed
# this complies with its license
+# wget people.sissa.it/~bussi/plumed/xdrfile-1.1.4.tar.gz
-wget people.sissa.it/~bussi/plumed/xdrfile-1.1.4.tar.gz
+# better to download from github, that should be even more reliable:
+wget https://github.com/plumed/other_packages/blob/master/xdrfile-1.1.4.tar.gz
tar xzf xdrfile-1.1.4.tar.gz
--
GitLab
From 1db758eecc3c277f1bb52a39e06fd355d68b0033 Mon Sep 17 00:00:00 2001
From: Massimiliano Bonomi <massimiliano.bonomi@gmail.com>
Date: Sun, 21 Jul 2019 18:47:53 +0200
Subject: [PATCH 049/167] conda link
---
user-doc/tutorials/aa-lugano-1.txt | 12 ++++++++++--
1 file changed, 10 insertions(+), 2 deletions(-)
diff --git a/user-doc/tutorials/aa-lugano-1.txt b/user-doc/tutorials/aa-lugano-1.txt
index b57fb6694..444f66433 100644
--- a/user-doc/tutorials/aa-lugano-1.txt
+++ b/user-doc/tutorials/aa-lugano-1.txt
@@ -18,6 +18,14 @@ Once this tutorial is completed, students will be able to:
- Take care of periodic boundary conditions within PLUMED using \ref WHOLEMOLECULES and be able to verify the result with \ref DUMPATOMS.
- Write their own CVs directly in the input file using the \ref CUSTOM action.
+\section lugano-1-install Install PLUMED
+
+You can find detailed instructions about how to install PLUMED here:
+
+\verbatim
+https://github.com/plumed/conda
+\endverbatim
+
\section lugano-1-resources Resources
Before starting the tutorial, please create a separate directory, named `handson_1`, and enter it:
@@ -278,8 +286,8 @@ instructs PLUMED to do. It tells PLUMED to:
1. calculate the position of the Virtual Atom 'first' as the \ref CENTER of atoms from 1 to 8;
2. calculate the position of the Virtual Atom 'last' as the \ref CENTER of atoms from 427 to 436;
-3. calculate the distance between the two atoms 'first' and 'last' and saves it in 'd1';
-4. calculate the distance (ignoring periodic boundary conditions) between the two atoms 'first' and 'last' and saves it in 'd2';
+3. calculate the distance between the two Virtual Atoms 'first' and 'last' and saves it in 'd1';
+4. calculate the distance (ignoring periodic boundary conditions) between the two Virtual Atom 'first' and 'last' and saves it in 'd2';
5. print the content of 'd1' and 'd2' in the file COLVAR for every frame of the trajectory
Notice that in the input above we have used two different ways of writing the atoms used in the \ref CENTER calculation:
--
GitLab
From 92a85e122c125aa9e611ef22703e125fdad13a2a Mon Sep 17 00:00:00 2001
From: Giovanni Bussi <giovanni.bussi@gmail.com>
Date: Sun, 21 Jul 2019 19:02:20 +0200
Subject: [PATCH 050/167] Revert "added mirror for xdrfile lib on our github
organization"
This reverts commit f0cc9dcdc774e3cec4da757cb33715e73754de23.
---
.travis/install.xdrfile | 4 +---
1 file changed, 1 insertion(+), 3 deletions(-)
diff --git a/.travis/install.xdrfile b/.travis/install.xdrfile
index f095dad78..e30bb5a31 100755
--- a/.travis/install.xdrfile
+++ b/.travis/install.xdrfile
@@ -10,10 +10,8 @@ echo "installing xdrfile library"
# xdrfile was removed from gromacs ftp
# as a workaround I added a copy to people.sissa.it/~bussi/plumed
# this complies with its license
-# wget people.sissa.it/~bussi/plumed/xdrfile-1.1.4.tar.gz
-# better to download from github, that should be even more reliable:
-wget https://github.com/plumed/other_packages/blob/master/xdrfile-1.1.4.tar.gz
+wget people.sissa.it/~bussi/plumed/xdrfile-1.1.4.tar.gz
tar xzf xdrfile-1.1.4.tar.gz
--
GitLab
From 0fdf0f6707df8c8798053bbbf3b42f6c3ef4370a Mon Sep 17 00:00:00 2001
From: carlocamilloni <carlo.camilloni@gmail.com>
Date: Sun, 21 Jul 2019 22:01:46 +0200
Subject: [PATCH 051/167] tutorial-2: more
---
user-doc/tutorials/aa-lugano-2.txt | 18 +++++++++++-------
1 file changed, 11 insertions(+), 7 deletions(-)
diff --git a/user-doc/tutorials/aa-lugano-2.txt b/user-doc/tutorials/aa-lugano-2.txt
index bda5d23c8..a934354a5 100644
--- a/user-doc/tutorials/aa-lugano-2.txt
+++ b/user-doc/tutorials/aa-lugano-2.txt
@@ -17,11 +17,8 @@ application to perform a simple Umbrella Sampling WHAM simulation.
\section lugano-2-resources Resources
The \tarball{lugano-2} for this tutorial contains the following files:
-- wdimer.pdb: a PDB file for two molecules of water in vacuo
-- wdimer.tpr: a GROMACS run file to perform MD of two water molecules
- diala.pdb: a PDB file for alanine dipeptide in vacuo
-- diala.tpr: a GROMACS run file to perform MD of alanine dipeptide
-- do_block_histo.py: the python script from \ref trieste-2 to perform block averaging over histograms
+- topol.tpr: a GROMACS run file to perform MD of alanine dipeptide
This tutorial has been tested with version 2.5.
@@ -39,7 +36,7 @@ conformations from the canonical ensemble:
\f].
Here \f$ q \f$ are the microscopic coordinates and \f$ k_B \f$ is the Boltzmann constant.
Since \f$ q \f$ is a highly dimensional vector, it is often convenient to analyze it
-in terms of a few collective variables (see \ref trieste-1 ).
+in terms of a few collective variables (see \ref lugano-1 ).
The probability distribution for a CV \f$ s\f$ is
\f[
P(s)\propto \int dq e^{-\frac{U(q)}{k_BT}} \delta(s-s(q))
@@ -270,12 +267,19 @@ DUMPGRID GRID=ffpsi FILE=ffpsi.dat
PRINT ARG=phi,psi,b FILE=colvar.dat STRIDE=50
\endplumedfile
-If you have time you can extend this in two-dimensions using at the same time the phi and psi collective variables.
+Of notice that the reweigthing is also applied to the psi collective variable. If you have performed your simulations in different folder you can compare the effect of the bias
+on phi on the free energy of psi. For a single simulation with a constant bias the reweightin is simple, the weight of each frame is exp(+bias(cv(t))/kt). So it is possible to
+perform the reweighting by hand at any time.
Now you have performed an original Umbrella Sampling calculation. This is not particularly easy to setup nor robust, even if from a modern
perspective it is a very rough implementation of \ref METAD
-In the next exercise we will perform a common WHAM Umbrella Sampling simulation.
+In the next exercise we will perform a WHAM Umbrella Sampling simulation.
+
+\section lugano-2-ex-4 Exercise 4: WHAM Umbrella Sampling
+
+
+
*/
link: @subpage lugano-2
--
GitLab
From 42cfa667198263937d6e91ac251239978db38986 Mon Sep 17 00:00:00 2001
From: Giovanni Bussi <giovanni.bussi@gmail.com>
Date: Sun, 21 Jul 2019 18:44:29 +0200
Subject: [PATCH 052/167] added mirror for xdrfile lib on our github
organization
---
.travis/install.xdrfile | 4 +++-
1 file changed, 3 insertions(+), 1 deletion(-)
diff --git a/.travis/install.xdrfile b/.travis/install.xdrfile
index e30bb5a31..0d9833d25 100755
--- a/.travis/install.xdrfile
+++ b/.travis/install.xdrfile
@@ -10,8 +10,10 @@ echo "installing xdrfile library"
# xdrfile was removed from gromacs ftp
# as a workaround I added a copy to people.sissa.it/~bussi/plumed
# this complies with its license
+# wget people.sissa.it/~bussi/plumed/xdrfile-1.1.4.tar.gz
-wget people.sissa.it/~bussi/plumed/xdrfile-1.1.4.tar.gz
+# better to download from github, that should be even more reliable:
+wget https://github.com/plumed/other_packages/raw/master/xdrfile-1.1.4.tar.gz
tar xzf xdrfile-1.1.4.tar.gz
--
GitLab
From ee725053b6f62a6137ae94050598e3d36569088e Mon Sep 17 00:00:00 2001
From: carlocamilloni <carlo.camilloni@gmail.com>
Date: Sun, 21 Jul 2019 22:23:29 +0200
Subject: [PATCH 053/167] tutorial-2: more
---
user-doc/tutorials/aa-lugano-2.txt | 37 ++++++++++++++++++++++++++-
user-doc/tutorials/lugano-2/run_us.sh | 21 +++++++++++++++
2 files changed, 57 insertions(+), 1 deletion(-)
create mode 100755 user-doc/tutorials/lugano-2/run_us.sh
diff --git a/user-doc/tutorials/aa-lugano-2.txt b/user-doc/tutorials/aa-lugano-2.txt
index a934354a5..7ed10f7d2 100644
--- a/user-doc/tutorials/aa-lugano-2.txt
+++ b/user-doc/tutorials/aa-lugano-2.txt
@@ -278,10 +278,45 @@ In the next exercise we will perform a WHAM Umbrella Sampling simulation.
\section lugano-2-ex-4 Exercise 4: WHAM Umbrella Sampling
-
+In this case we will run many simulations with a strong harmonic restraint centered around specific values of phi in such a way to cover all possible values, keep each simulation
+close to its specific value, allow for overlap between neighbour simulations, i.e. simulations centered aroud consecutive phi values. The simulation can be either performed in parallel
+by preparing starting configurations close to each value or sequentially, extracting a good starting conformation from the former simulations. In the specific case of alanine dipeptide
+we can even just start always from the same configuration and let the bias quickly move it close to the target values.
+To run the simulation in scalar you can make use of the provided bash script that is:
+
+\verbatim
+for AT in -3.00 -2.75 -2.50 -2.25 -2.00 -1.75 -1.50 -1.25 -1.00 -0.75 -0.50 -0.25 0.00 0.25 0.50 0.75 1.00 1.25 1.50 1.75 2.00 2.25 2.50 2.75 3.00
+do
+
+cat >plumed.dat << EOF
+# vim:ft=plumed
+MOLINFO STRUCTURE=diala.pdb
+phi: TORSION ATOMS=@phi-2
+psi: TORSION ATOMS=@psi-2
+#
+# Impose an umbrella potential on CV 1
+# with a spring constant of 250 kjoule/mol
+# at fixed points along phi
+#
+restraint-phi: RESTRAINT ARG=phi KAPPA=250.0 AT=$AT
+# monitor the two variables and the bias potential from the two restraints
+PRINT STRIDE=10 ARG=phi,psi,restraint-phi.bias FILE=COLVAR$AT
+EOF
+
+gmx mdrun -plumed plumed.dat -nsteps 100000 -x traj$AT.xtc -nb cpu
+
+done
+\endverbatim
+
+you can run it using
+
+\verbatim
+./run_us.sh
*/
+Plotting the phi collective variable for all replica you will see that each simulation has explored a well defined region of the conformation space as defined by phi.
+
link: @subpage lugano-2
description: This tutorial explains how to use PLUMED to run simple restrained simulations and account for the bias in the analysis
diff --git a/user-doc/tutorials/lugano-2/run_us.sh b/user-doc/tutorials/lugano-2/run_us.sh
new file mode 100755
index 000000000..a7016583d
--- /dev/null
+++ b/user-doc/tutorials/lugano-2/run_us.sh
@@ -0,0 +1,21 @@
+for AT in -3.00 -2.75 -2.50 -2.25 -2.00 -1.75 -1.50 -1.25 -1.00 -0.75 -0.50 -0.25 +0.00 +0.25 +0.50 +0.75 +1.00 +1.25 +1.50 +1.75 +2.00 +2.25 +2.50 +2.75 3.00
+do
+
+cat >plumed.dat << EOF
+# vim:ft=plumed
+MOLINFO STRUCTURE=diala.pdb
+phi: TORSION ATOMS=@phi-2
+psi: TORSION ATOMS=@psi-2
+#
+# Impose an umbrella potential on CV 1 and CV 2
+# with a spring constant of 500 kjoule/mol
+# at fixed points on the Ramachandran plot
+#
+restraint-phi: RESTRAINT ARG=phi KAPPA=250.0 AT=$AT
+# monitor the two variables and the bias potential from the two restraints
+PRINT STRIDE=10 ARG=phi,psi,restraint-phi.bias FILE=COLVAR$AT
+EOF
+
+gmx_mpi mdrun -plumed plumed.dat -nsteps 100000 -x traj$AT.xtc -nb cpu
+
+done
--
GitLab
From 1a12947baf37d179db55c5ccddaa737645108c16 Mon Sep 17 00:00:00 2001
From: Giovanni Bussi <giovanni.bussi@gmail.com>
Date: Sun, 21 Jul 2019 23:15:27 +0200
Subject: [PATCH 054/167] more lugano-3
---
user-doc/bibliography.bib | 10 +++
user-doc/tutorials/aa-lugano-3.txt | 136 +++++++++++++++++++++++++----
2 files changed, 129 insertions(+), 17 deletions(-)
diff --git a/user-doc/bibliography.bib b/user-doc/bibliography.bib
index 7e965a2b1..bb551218d 100644
--- a/user-doc/bibliography.bib
+++ b/user-doc/bibliography.bib
@@ -2881,4 +2881,14 @@ pages = {394--402},
month = apr
}
+@article{bussi2015free,
+ title={Free-energy calculations with metadynamics: Theory and practice},
+ author={Bussi, Giovanni and Branduardi, Davide and others},
+ journal={Rev. Comput. Chem},
+ volume={28},
+ pages={1--49},
+ year={2015},
+ publisher={Wiley Online Library}
+}
+
@Comment{jabref-meta: databaseType:bibtex;}
diff --git a/user-doc/tutorials/aa-lugano-3.txt b/user-doc/tutorials/aa-lugano-3.txt
index 9025a388b..ad06bcccb 100644
--- a/user-doc/tutorials/aa-lugano-3.txt
+++ b/user-doc/tutorials/aa-lugano-3.txt
@@ -19,7 +19,6 @@ Once this tutorial is completed students will be able to:
The \tarball{lugano-3} for this project contains the following files:
- diala.pdb: a PDB file for alanine dipeptide in vacuo
- topol.tpr: a GROMACS run file to perform MD of alanine dipeptide
-- do_block_fes.py: a python script to perform error analysis
This tutorial has been tested on version 2.5.
@@ -93,7 +92,7 @@ The bias factor should thus be carefully chosen in order for the relevant free-e
efficiently in the time scale of the simulation.
Additional information can be found in the several review papers on metadynamics
-\cite gerv-laio09review \cite WCMS:WCMS31 \cite WCMS:WCMS1103.
+\cite gerv-laio09review \cite WCMS:WCMS31 \cite WCMS:WCMS1103 \cite bussi2015free.
\endhidden
@@ -110,9 +109,7 @@ It is conventional use to characterize the two states in terms of Ramachandran d
\image html belfast-2-transition.png "Two metastable states of alanine dipeptide are characterized by their Ramachandran dihedral angles."
-\section lugano-3-ex-1 Exercise 1: my first metadynamics calculation
-
-\subsection lugano-3-ex-1a Exercise 1a: setup and run
+\subsection lugano-3-ex-1 Exercise 1: my first metadynamics calculation
In this exercise we will setup and perform a well-tempered metadynamics run using the backbone dihedral \f$ \phi \f$
as collective variable. During the calculation, we will also monitor the behavior of the other backbone dihedral \f$ \psi \f$.
@@ -132,13 +129,13 @@ psi: TORSION ATOMS=__FILL__
# Activate well-tempered metadynamics in phi
metad: __FILL__ ARG=__FILL__ ...
# Deposit a Gaussian every 500 time steps, with initial height equal to 1.2 kJ/mol
-PACE=500 HEIGHT=1.2
+ PACE=500 HEIGHT=1.2
# the bias factor should be wisely chosen
-BIASFACTOR=__FILL__
+ BIASFACTOR=__FILL__
# Gaussian width (sigma) should be chosen based on CV fluctuation in unbiased run
-SIGMA=__FILL__
+ SIGMA=__FILL__
# Gaussians will be written to file and also stored on grid
-FILE=HILLS GRID_MIN=-pi GRID_MAX=pi
+ FILE=HILLS GRID_MIN=-pi GRID_MAX=pi
...
# Print both collective variables and the value of the bias potential on COLVAR file
@@ -207,13 +204,7 @@ of the Gaussian height is higher than the initial height specified in the input
In fact, this column reports the height of the Gaussian scaled by the pre-factor that
in well-tempered metadynamics relates the bias potential to the free energy.
-\subsection lugano-3-ex-1b Exercise 1b: the role of the bias factor
-
-Now perform the same simulation using a lower bias factor.
-
-XXX TO BE COMPLETED XXX
-
-\subsection lugano-3-ex-1c Exercise 1c: estimating the free energy
+\subsection lugano-3-ex-2 Exercise 2: estimating the free energy
One can estimate the free energy as a function of the metadynamics CVs directly from the metadynamics
bias potential. In order to do so, the utility \ref sum_hills should be used to sum the Gaussian kernels
@@ -270,7 +261,118 @@ of your metadynamics simulation!
A quantitative assessment of convergence can be obtained by performing an error analysis
in a later tutorial.
-\section lugano-3-ex-2 Exercise 2: larger orthogonal barriers
+\subsection lugano-3-ex-3 Exercise 3: the role of the bias factor.
+
+The bias factor allows you to choose how extensive your sampling of the CV space will
+be. If you choose it too large, you will explore a large reason of the CV space
+and your simulation will take more time to converge. If you choose it too small, you will
+not be able to cross the barriers you are interested in.
+
+Try to run your simulation with different values of the bias factor. Going low to anything that is
+greater than 1 should give meaningful results, although if the chosen value is too low the system will
+only explore a limited portion of the space.
+
+*Which is the minimum value of the bias factor that allows you to see, in the simulated time,
+transitions between the two relevant minima?*
+
+
+\section lugano-3-ex-4 Exercise 4: reweighting
+
+In the previous exercise we biased \f$\phi\f$ and compute the free energy as a function of
+the same variable. Many times you want to decide which variable you want to analyze *after*
+having performed a simulation. In order to do so you must reweight your simulation.
+
+There are multiple ways to reweight a metadynamics simulations.
+In order to calculate these weights, we can use either of these
+two approaches:
+
+1) Weights are calculated by considering the time-dependence of the metadynamics bias
+ potential \cite Tiwary_jp504920s;
+
+2) Weights are calculated using the metadynamics bias potential obtained at the end of the
+ simulation and assuming a constant bias during the entire course of the simulation \cite Branduardi:2012dl.
+
+In this exercise we will use the umbrella-sampling-like reweighting approach (Method 2).
+In order to compute the weights we will use the \ref driver tool.
+
+First of all, prepare a `plumed_reweight.dat` file that is identical to the one you used
+for running your simulation but add the keyword `RESTART=YES` to the \ref METAD command.
+This will make this action behave as if PLUMED was restarting. It will thus
+read the already accumulated hills and continue adding more.
+In addition, set hills height to zero and the pace to a large number.
+This will actually avoid adding new hills (and even if they are added they will have
+zero height). Finally, change the \ref PRINT statement so that you
+write every frame (`STRIDE=1`) and that, in addition to `phi` and `psi`,
+you also write `metad.bias.
+
+\plumedfile
+__FILL__ # here goes the definitions of the CVs
+
+# Activate well-tempered metadynamics in phi
+metad: __FILL__ ARG=__FILL__ ...
+# Deposit a Gaussian every 500 time steps, with initial height equal to 1.2 kJ/mol
+ PACE=10000000 HEIGHT=1.2 # <- this is the new stuff!
+# the bias factor should be wisely chosen
+ BIASFACTOR=__FILL__
+# Gaussian width (sigma) should be chosen based on CV fluctuation in unbiased run
+ SIGMA=__FILL__
+# Gaussians will be written to file and also stored on grid
+ FILE=HILLS GRID_MIN=-pi GRID_MAX=pi
+# Say that METAD should be restarting
+ RESTART=YES # <- this is the new stuff!
+...
+
+PRINT ARG=phi,psi,metad.bias FILE=COLVAR STRIDE=1 # <- also change this one!
+\endplumedfile
+
+Then run the driver using this command
+\verbatim
+> plumed driver --ixtc traj_comp.xtc --plumed plumed.dat --kt 2.5
+\endverbatim
+Notice that you have to specify the value of kBT in energy units. While running your simulation
+this information was taken from the MD code.
+
+As a result, PLUMED will produce a new COLVAR file with an additional column. The beginning
+of the file should look like this:
+\verbatim
+#! FIELDS time phi psi metad.bias
+#! SET min_phi -pi
+#! SET max_phi pi
+#! SET min_psi -pi
+#! SET max_psi pi
+ 0.000000 -1.497988 0.273498 110.625670
+ 1.000000 -1.449714 0.576594 110.873141
+ 2.000000 -1.209587 0.831417 109.742353
+ 3.000000 -1.475975 1.279726 110.752327
+\endverbatim
+
+The last column will give as, in energy units, the logarithm of the weight of each frame.
+You can easily obtain the weight of each frame using the expression \f$ w\propto \exp\left(\frac{V(s)}{k_BT}\right)\f$.
+You might want to read the `COLVAR` file in python and compute a weighted histogram.
+
+Here we will directly use PLUMED to compute histograms, as you have learned in \ref lugano-2.
+Add the following lines to your input file
+
+\plumedfile
+as: REWEIGHT_BIAS ARG=metad.bias
+
+hhphi: HISTOGRAM ARG=phi STRIDE=50 GRID_MIN=-pi GRID_MAX=pi GRID_BIN=600 BANDWIDTH=0.1 LOGWEIGHTS=as
+hhpsi: HISTOGRAM ARG=psi STRIDE=50 GRID_MIN=-pi GRID_MAX=pi GRID_BIN=600 BANDWIDTH=0.1 LOGWEIGHTS=as
+ffphi: CONVERT_TO_FES GRID=hhphi
+ffpsi: CONVERT_TO_FES GRID=hhpsi
+
+DUMPGRID GRID=ffphi FILE=ffphi.dat
+DUMPGRID GRID=ffpsi FILE=ffpsi.dat
+\endplumedfile
+
+and plot the result using gnuplot.
+
+\verbatim
+gnuplot> p "ffphi.dat"
+gnuplot> p "ffpsi.dat"
+\endverbatim
+
+\section lugano-3-ex-5 Exercise 5: larger orthogonal barriers
Alanine dipeptide is often considered as a too-simple system to understand the typical problems that one
will then see in real systems. This is very much not true! We will here see how to make the exercise arbitrarily
--
GitLab
From ec2aaef05aba4114d6024e4aa3344dd67390053b Mon Sep 17 00:00:00 2001
From: carlocamilloni <carlo.camilloni@gmail.com>
Date: Mon, 22 Jul 2019 00:13:21 +0200
Subject: [PATCH 055/167] tutorial-2: more
---
user-doc/tutorials/aa-lugano-2.txt | 68 +++++++++++++++-
user-doc/tutorials/lugano-2/do_fes.py | 111 ++++++++++++++++++++++++++
user-doc/tutorials/lugano-2/wham.py | 96 ++++++++++++++++++++++
3 files changed, 274 insertions(+), 1 deletion(-)
create mode 100644 user-doc/tutorials/lugano-2/do_fes.py
create mode 100644 user-doc/tutorials/lugano-2/wham.py
diff --git a/user-doc/tutorials/aa-lugano-2.txt b/user-doc/tutorials/aa-lugano-2.txt
index 7ed10f7d2..e27574fad 100644
--- a/user-doc/tutorials/aa-lugano-2.txt
+++ b/user-doc/tutorials/aa-lugano-2.txt
@@ -19,6 +19,7 @@ application to perform a simple Umbrella Sampling WHAM simulation.
The \tarball{lugano-2} for this tutorial contains the following files:
- diala.pdb: a PDB file for alanine dipeptide in vacuo
- topol.tpr: a GROMACS run file to perform MD of alanine dipeptide
+- run_us.sh: a script to perform a serial US wham simulation
This tutorial has been tested with version 2.5.
@@ -301,7 +302,7 @@ psi: TORSION ATOMS=@psi-2
#
restraint-phi: RESTRAINT ARG=phi KAPPA=250.0 AT=$AT
# monitor the two variables and the bias potential from the two restraints
-PRINT STRIDE=10 ARG=phi,psi,restraint-phi.bias FILE=COLVAR$AT
+PRINT STRIDE=20 ARG=phi,psi,restraint-phi.bias FILE=COLVAR$AT
EOF
gmx mdrun -plumed plumed.dat -nsteps 100000 -x traj$AT.xtc -nb cpu
@@ -316,7 +317,72 @@ you can run it using
*/
Plotting the phi collective variable for all replica you will see that each simulation has explored a well defined region of the conformation space as defined by phi.
+To perform the WHAM merging of the windows we need to
+1) collect all the frames
+\verbatim
+gmx trjcat -f traj*.xtc -cat -o concatenated.xtc
+\endverbatim
+2) calculate the values for all employed biases applied on each frame
+for this we can write a plumed-wham.dat file including all the biases used in the former simulations:
+\plumedfile
+# vim:ft=plumed
+MOLINFO STRUCTURE=diala.pdb
+phi: TORSION ATOMS=@phi-2
+
+RESTRAINT ARG=phi KAPPA=250.0 AT=-3.00
+RESTRAINT ARG=phi KAPPA=250.0 AT=-2.75
+RESTRAINT ARG=phi KAPPA=250.0 AT=-2.50
+RESTRAINT ARG=phi KAPPA=250.0 AT=-2.25
+RESTRAINT ARG=phi KAPPA=250.0 AT=-2.00
+RESTRAINT ARG=phi KAPPA=250.0 AT=-1.75
+RESTRAINT ARG=phi KAPPA=250.0 AT=-1.50
+RESTRAINT ARG=phi KAPPA=250.0 AT=-1.25
+RESTRAINT ARG=phi KAPPA=250.0 AT=-1.00
+RESTRAINT ARG=phi KAPPA=250.0 AT=-0.75
+RESTRAINT ARG=phi KAPPA=250.0 AT=-0.50
+RESTRAINT ARG=phi KAPPA=250.0 AT=-0.25
+RESTRAINT ARG=phi KAPPA=250.0 AT=0.00
+RESTRAINT ARG=phi KAPPA=250.0 AT=0.25
+RESTRAINT ARG=phi KAPPA=250.0 AT=0.50
+RESTRAINT ARG=phi KAPPA=250.0 AT=0.75
+RESTRAINT ARG=phi KAPPA=250.0 AT=1.00
+RESTRAINT ARG=phi KAPPA=250.0 AT=1.25
+RESTRAINT ARG=phi KAPPA=250.0 AT=1.50
+RESTRAINT ARG=phi KAPPA=250.0 AT=1.75
+RESTRAINT ARG=phi KAPPA=250.0 AT=2.00
+RESTRAINT ARG=phi KAPPA=250.0 AT=2.25
+RESTRAINT ARG=phi KAPPA=250.0 AT=2.50
+RESTRAINT ARG=phi KAPPA=250.0 AT=2.75
+RESTRAINT ARG=phi KAPPA=250.0 AT=3.00
+
+PRINT ARG=*.bias FILE=biases.dat STRIDE=10
+PRINT ARG=phi FILE=allphi.dat STRIDE=10
+\endplumedfile
+
+\verbatim
+plumed driver --mf_xtc concatenated.xtc --plumed plumed-wham.dat
+\endverbatim
+
+3) run the iterative WHAM optimisation and get a weight per frame
+\verbatim
+python wham.py biases.dat 26 2.49
+\endverbatim
+
+where 26 is the number of windows and 2.49 is the temperature in energy unit. After some time
+the result is a file weight.dat with one weight per frame that can be used to calculate any possible property of the system.
+For example the free energy profile along phi.
+
+To do so edit the weight.dat file to add 3 blank lines and then
+\verbatim
+paste allphi.dat weights.dat > allphi-w.dat
+python do_fes.py allphi-w.dat 1 -3.1415 3.1415 50 2.49 fes.dat
+\endverbatim
+
+the resulting profile will be disappointing, error estimate and convergence will be discussed in the following tutorials,
+but clearly simulations are too short.
+
+WHAM is also natively implemented in PLUMED but requires the use of parallel processes with mpi.
link: @subpage lugano-2
description: This tutorial explains how to use PLUMED to run simple restrained simulations and account for the bias in the analysis
diff --git a/user-doc/tutorials/lugano-2/do_fes.py b/user-doc/tutorials/lugano-2/do_fes.py
new file mode 100644
index 000000000..879ffb8ef
--- /dev/null
+++ b/user-doc/tutorials/lugano-2/do_fes.py
@@ -0,0 +1,111 @@
+import math
+import sys
+
+# read FILE with CVs and weights
+FILENAME_ = sys.argv[1]
+# number of CVs for FES
+NCV_ = int(sys.argv[2])
+# read minimum, maximum and number of bins for FES grid
+gmin = []; gmax = []; nbin = []
+for i in range(0, NCV_):
+ i0 = 3*i + 3
+ gmin.append(float(sys.argv[i0]))
+ gmax.append(float(sys.argv[i0+1]))
+ nbin.append(int(sys.argv[i0+2]))
+# read KBT_
+KBT_ = float(sys.argv[3*NCV_+3])
+OUTF_ = sys.argv[3*NCV_+4]
+
+def get_indexes_from_index(index, nbin):
+ indexes = []
+ # get first index
+ indexes.append(index%nbin[0])
+ # loop
+ kk = index
+ for i in range(1, len(nbin)-1):
+ kk = ( kk - indexes[i-1] ) / nbin[i-1]
+ indexes.append(kk%nbin[i])
+ if(len(nbin)>=2):
+ indexes.append( ( kk - indexes[len(nbin)-2] ) / nbin[len(nbin) -2] )
+ return indexes
+
+def get_indexes_from_cvs(cvs, gmin, dx):
+ keys = []
+ for i in range(0, len(cvs)):
+ keys.append(int( round( ( cvs[i] - gmin[i] ) / dx[i] ) ))
+ return tuple(keys)
+
+def get_points(key, gmin, dx):
+ xs = []
+ for i in range(0, len(key)):
+ xs.append(gmin[i] + float(key[i]) * dx[i])
+ return xs
+
+# define bin size
+dx = []
+for i in range(0, NCV_):
+ dx.append( (gmax[i]-gmin[i])/float(nbin[i]-1) )
+
+# create histogram
+histo = {}
+
+# read file and fill in histogram
+for lines in open(FILENAME_, "r").readlines():
+ riga = lines.strip().split()
+ # check format
+ if(len(riga)!=NCV_+1 and len(riga)!=NCV_+2):
+ print(FILENAME_,"is in the wrong format!")
+ exit()
+ # read CVs
+ cvs = []
+ for i in range(1, NCV_+1):
+ cvs.append(float(riga[i]))
+ # get indexes
+ key = get_indexes_from_cvs(cvs, gmin, dx)
+ if(len(riga)==NCV_+2):
+ # read weight
+ w = float(riga[NCV_+1])
+ else: w = 1.0
+ # update histogram
+ if key in histo: histo[key] += w
+ else: histo[key] = w
+
+# calculate free-energy and minimum value
+min_fes = 1.0e+15
+for key in histo:
+ histo[key] = -KBT_ * math.log(histo[key])
+ if(histo[key] < min_fes): min_fes = histo[key]
+
+# total numbers of bins
+nbins = 1
+for i in range(0, len(nbin)): nbins *= nbin[i]
+
+# print out FES
+log = open(OUTF_, "w")
+# this is needed to add a blank line
+xs_old = []
+for i in range(0, nbins):
+ # get the indexes in the multi-dimensional grid
+ key = tuple(get_indexes_from_index(i, nbin))
+ # get CV values for that grid point
+ xs = get_points(key, gmin, dx)
+ # add a blank line for gnuplot
+ if(i == 0):
+ xs_old = xs[:]
+ else:
+ flag = 0
+ for j in range(1,len(xs)):
+ if(xs[j] != xs_old[j]):
+ flag = 1
+ xs_old = xs[:]
+ if (flag == 1): log.write("\n")
+ # print value of CVs
+ for x in xs:
+ log.write("%12.6lf " % x)
+ # print FES
+ if key in histo:
+ fes = histo[key]-min_fes
+ log.write(" %12.6lf\n" % fes)
+ else:
+ log.write(" Infinity\n")
+log.close()
diff --git a/user-doc/tutorials/lugano-2/wham.py b/user-doc/tutorials/lugano-2/wham.py
new file mode 100644
index 000000000..dad15a1d2
--- /dev/null
+++ b/user-doc/tutorials/lugano-2/wham.py
@@ -0,0 +1,96 @@
+import math
+import sys
+
+# arguments read from command line
+# name of input file
+FILENAME_ = sys.argv[1]
+# number of BIAS
+NBIAS_ = int(sys.argv[2])
+# temperature
+KBT_ = float(sys.argv[3])
+# default parameters for WHAM
+# number of WHAM iterations
+NWHAM_ = 10000
+# convergence thresold
+THRES_ = 1.0e-10
+
+
+def get_wham_weights(nbias, nframes, bias_ts, nwham=NWHAM_, thres=THRES_):
+ # find minimum bias
+ min_bias = min(bias_ts)
+ # initialize weights
+ w = []
+ for i in range(0, nframes): w.append(1.0)
+ # offset and exponential of the bias
+ expv = []
+ for i in range(0, len(bias_ts)): expv.append(math.exp((-bias_ts[i]+min_bias)/KBT_))
+ # initialize Z
+ Z = []
+ for j in range(0, nbias): Z.append(1.0)
+ # WHAM iterations
+ for iii in range(0, nwham):
+ # store Z
+ Z_old = Z[:]
+ # recompute weights
+ norm = 0.0
+ for i in range(0, len(w)):
+ ew = 0.0
+ for j in range(0, len(Z)): ew += expv[i*len(Z)+j] / Z[j]
+ w[i] = 1.0 / ew
+ norm += w[i]
+ # normalize weights
+ for i in range(0, len(w)): w[i] /= norm
+ # recompute Z
+ for j in range(0, len(Z)): Z[j] = 0.0
+ for i in range(0, len(w)):
+ for j in range(0, len(Z)): Z[j] += w[i]*expv[i*len(Z)+j]
+ # normalize Z
+ norm = sum(Z)
+ for j in range(0, len(Z)): Z[j] /= norm
+ # compute change in Z
+ eps = 0.0
+ for j in range(0, len(Z)):
+ d = math.log(Z[j]/Z_old[j])
+ eps += d*d
+ # check convergence
+ if(eps<thres): break
+ # return weights
+ return w
+
+# read FILENAME_
+bias_ts=[]
+for lines in open(FILENAME_, "r").readlines():
+ riga=lines.strip().split()
+ # skip comment lines
+ if(riga[0]=="#!"): continue
+ # read bias values
+ # umbrella-sampling typical format
+ if(len(riga) == NBIAS_):
+ i0 = 0
+ i1 = NBIAS_
+ # bias exchange typical format
+ elif(len(riga) == 2*NBIAS_+1):
+ i0 = NBIAS_+1
+ i1 = 2*NBIAS_+1
+ # unknown format
+ else:
+ print(FILENAME_,"format is unknown!")
+ exit()
+ for i in range(i0, i1):
+ bias_ts.append(float(riga[i]))
+
+# number of frames
+nframes = len(bias_ts) / NBIAS_
+
+# printout
+print("Number of frames::", nframes)
+print("Number of bias entries::", len(bias_ts))
+
+# get wham weights
+ws = get_wham_weights(NBIAS_, int(nframes), bias_ts)
+
+# printout WHAM weights to file
+print("Weights have been written to weights.dat")
+log = open("weights.dat", "w")
+for i in range(0, len(ws)): log.write("%32.30lf\n" % ws[i])
+log.close()
--
GitLab
From d690f0dba70949852312265c03c8f61b2bebe498 Mon Sep 17 00:00:00 2001
From: carlocamilloni <carlo.camilloni@gmail.com>
Date: Mon, 22 Jul 2019 00:28:21 +0200
Subject: [PATCH 056/167] tutorial-2: more
---
user-doc/tutorials/aa-lugano-2.txt | 34 +++++++++++++++++++++++++++--
user-doc/tutorials/lugano-2/wham.py | 6 ++---
2 files changed, 35 insertions(+), 5 deletions(-)
diff --git a/user-doc/tutorials/aa-lugano-2.txt b/user-doc/tutorials/aa-lugano-2.txt
index e27574fad..23b9b9076 100644
--- a/user-doc/tutorials/aa-lugano-2.txt
+++ b/user-doc/tutorials/aa-lugano-2.txt
@@ -305,7 +305,7 @@ restraint-phi: RESTRAINT ARG=phi KAPPA=250.0 AT=$AT
PRINT STRIDE=20 ARG=phi,psi,restraint-phi.bias FILE=COLVAR$AT
EOF
-gmx mdrun -plumed plumed.dat -nsteps 100000 -x traj$AT.xtc -nb cpu
+gmx mdrun -plumed plumed.dat -nsteps 100000 -x traj$AT.xtc -c cout$AT.gro -nb cpu
done
\endverbatim
@@ -379,7 +379,37 @@ python do_fes.py allphi-w.dat 1 -3.1415 3.1415 50 2.49 fes.dat
\endverbatim
the resulting profile will be disappointing, error estimate and convergence will be discussed in the following tutorials,
-but clearly simulations are too short.
+but clearly simulations are too short. A more advanced approach would be to use the configurations obtained from the former
+simulations to generate multiple replicas and then perform the US again for longer time and possible in parallel. The syntax
+is presented in the following but the exercise is possible only if plumed is compiled with mpi
+
+\section lugano-2-ex-5 Exercise 5: WHAM Umbrella Sampling in parallel (optional)
+
+Here we use the "replica" syntax of plumed to write a single plumed input file for all the windows:
+
+\plumedfile
+# vim:ft=plumed
+MOLINFO STRUCTURE=diala.pdb
+phi: TORSION ATOMS=@phi-2
+psi: TORSION ATOMS=@psi-2
+#
+# Impose an umbrella potential on CV 1
+# with a spring constant of 250 kjoule/mol
+# at fixed points along phi
+#
+restraint-phi: RESTRAINT ...
+ ARG=chi KAPPA=250.0
+ AT=@replicas:{
+ -3.00 -2.75 -2.50 -2.25
+ -2.00 -1.75 -1.50 -1.25
+ -1.00 -0.75 -0.50 -0.25
+ 0.00 0.25 0.50 0.75
+ 1.00 1.25 1.50 1.75
+ 2.00 2.25 2.50 2.75 3.00
+} ...
+# monitor the two variables and the bias potential from the restraint
+PRINT STRIDE=20 ARG=phi,psi,restraint-phi.bias FILE=COLVAR
+\endplumedfile
WHAM is also natively implemented in PLUMED but requires the use of parallel processes with mpi.
diff --git a/user-doc/tutorials/lugano-2/wham.py b/user-doc/tutorials/lugano-2/wham.py
index dad15a1d2..2d666e3d0 100644
--- a/user-doc/tutorials/lugano-2/wham.py
+++ b/user-doc/tutorials/lugano-2/wham.py
@@ -65,9 +65,9 @@ for lines in open(FILENAME_, "r").readlines():
if(riga[0]=="#!"): continue
# read bias values
# umbrella-sampling typical format
- if(len(riga) == NBIAS_):
- i0 = 0
- i1 = NBIAS_
+ if(len(riga) == NBIAS_+1):
+ i0 = 1
+ i1 = NBIAS_+1
# bias exchange typical format
elif(len(riga) == 2*NBIAS_+1):
i0 = NBIAS_+1
--
GitLab
From 356eebdcdb1c909083b8de3011613a86ce1d1c45 Mon Sep 17 00:00:00 2001
From: carlocamilloni <carlo.camilloni@gmail.com>
Date: Mon, 22 Jul 2019 00:40:35 +0200
Subject: [PATCH 057/167] tutorial-2: more
---
user-doc/tutorials/aa-lugano-2.txt | 42 +++++++++++++++++++++++++++---
1 file changed, 38 insertions(+), 4 deletions(-)
diff --git a/user-doc/tutorials/aa-lugano-2.txt b/user-doc/tutorials/aa-lugano-2.txt
index 23b9b9076..d7d17bca0 100644
--- a/user-doc/tutorials/aa-lugano-2.txt
+++ b/user-doc/tutorials/aa-lugano-2.txt
@@ -20,7 +20,10 @@ The \tarball{lugano-2} for this tutorial contains the following files:
- diala.pdb: a PDB file for alanine dipeptide in vacuo
- topol.tpr: a GROMACS run file to perform MD of alanine dipeptide
- run_us.sh: a script to perform a serial US wham simulation
+- wham.py: a script to perform the WHAM analysis
+- do_fes.py: a script to generate fes from CV and weights
+Also notice that the `.solutions` direction of the tarball contains correct input files for the exercises.
This tutorial has been tested with version 2.5.
\section lugano-2-intro Introduction
@@ -365,16 +368,16 @@ plumed driver --mf_xtc concatenated.xtc --plumed plumed-wham.dat
3) run the iterative WHAM optimisation and get a weight per frame
\verbatim
-python wham.py biases.dat 26 2.49
+python wham.py biases.dat 25 2.49
\endverbatim
-where 26 is the number of windows and 2.49 is the temperature in energy unit. After some time
+where 25 is the number of windows and 2.49 is the temperature in energy unit. After some time
the result is a file weight.dat with one weight per frame that can be used to calculate any possible property of the system.
For example the free energy profile along phi.
To do so edit the weight.dat file to add 3 blank lines and then
\verbatim
-paste allphi.dat weights.dat > allphi-w.dat
+paste allphi.dat weights.dat | grep -v \# > allphi-w.dat
python do_fes.py allphi-w.dat 1 -3.1415 3.1415 50 2.49 fes.dat
\endverbatim
@@ -411,8 +414,39 @@ restraint-phi: RESTRAINT ...
PRINT STRIDE=20 ARG=phi,psi,restraint-phi.bias FILE=COLVAR
\endplumedfile
+The @replicas syntax allow to define different values for a variable for the different replicas.
+
+\verbatim
+mpiexec -np 25 gmx_mpi -s topol -plumed plumed.dat -multi 25 -replex 100 -nb cpu -nsteps 100000
+\endverbatim
+
+In this case we run 25 parallel simulations and we also try to perform replica-exchange between neighobur replicas.
+
+Once the simulation is finished the trajectories can be concatenated and analysed with WHAM making use of the plumed native implementation:
+
+\verbatim
+gmx_mpi trjcat -f traj*.xtc -o concatenated.xtc -cat
+\endverbatim
+
+Write a new plumed-wham.dat
+
+\plumedfile
+INCLUDE FILE=plumed.dat
+ h1: WHAM_HISTOGRAM ...
+ ARG=phi BIAS=restraint-phi.bias TEMP=300
+ GRID_MIN=-pi GRID_MAX=pi GRID_BIN=100
+ BANDWIDTH=0.1
+...
+ fes1: CONVERT_TO_FES TEMP=300 GRID=h1
+ DUMPGRID GRID=fes1 FILE=fes1.dat
+\endplumedfile
+
+And again use the \ref driver in parallel:
+
+\verbatim
+mpiexec -np 25 plumed driver --mf_xtc concatenated.xtc --plumed plumed-wham.dat --multi 25
+\endverbatim
-WHAM is also natively implemented in PLUMED but requires the use of parallel processes with mpi.
link: @subpage lugano-2
description: This tutorial explains how to use PLUMED to run simple restrained simulations and account for the bias in the analysis
--
GitLab
From 0278f30e57b7e59fddb5af1fc0c52572c414d49a Mon Sep 17 00:00:00 2001
From: carlocamilloni <carlo.camilloni@gmail.com>
Date: Mon, 22 Jul 2019 09:43:42 +0200
Subject: [PATCH 058/167] tutorial-2: fix
---
user-doc/tutorials/aa-lugano-2.txt | 1 +
1 file changed, 1 insertion(+)
diff --git a/user-doc/tutorials/aa-lugano-2.txt b/user-doc/tutorials/aa-lugano-2.txt
index d7d17bca0..6f6c7864e 100644
--- a/user-doc/tutorials/aa-lugano-2.txt
+++ b/user-doc/tutorials/aa-lugano-2.txt
@@ -446,6 +446,7 @@ And again use the \ref driver in parallel:
\verbatim
mpiexec -np 25 plumed driver --mf_xtc concatenated.xtc --plumed plumed-wham.dat --multi 25
\endverbatim
+*/
link: @subpage lugano-2
--
GitLab
From 9baf8c84732accce0c4f8fe19d02a676b571caee Mon Sep 17 00:00:00 2001
From: carlocamilloni <carlo.camilloni@gmail.com>
Date: Mon, 22 Jul 2019 16:44:28 +0200
Subject: [PATCH 059/167] tutorial-2: fix
---
user-doc/tutorials/aa-lugano-2.txt | 4 ++--
1 file changed, 2 insertions(+), 2 deletions(-)
diff --git a/user-doc/tutorials/aa-lugano-2.txt b/user-doc/tutorials/aa-lugano-2.txt
index 6f6c7864e..9a1ffeeac 100644
--- a/user-doc/tutorials/aa-lugano-2.txt
+++ b/user-doc/tutorials/aa-lugano-2.txt
@@ -146,9 +146,9 @@ Another option can be to fit the FES and use the fit. This is what we will do, b
\verbatim
>gnuplot
-plot [for i=0:9] 'analysis.'.i.'fes_phi' u 1:2 w l t''.i
+plot for [i=0:9] 'analysis.'.i.'.fes_phi' u 1:2 w l t''.i
rep 'fes_phi' u 1:2 w l t'final'
-plot [for i=0:9] 'analysis.'.i.'fes_psi' u 1:2 w l t''.i
+plot for [i=0:9] 'analysis.'.i.'.fes_psi' u 1:2 w l t''.i
rep 'fes_psi' u 1:2 w l t'final'
\endverbatim
--
GitLab
From 5066e376c546b66cab04c0b29cf87e65692589a4 Mon Sep 17 00:00:00 2001
From: carlocamilloni <carlo.camilloni@gmail.com>
Date: Mon, 22 Jul 2019 17:08:44 +0200
Subject: [PATCH 060/167] tutorial-2: more
---
user-doc/tutorials/aa-lugano-2.txt | 2 +-
1 file changed, 1 insertion(+), 1 deletion(-)
diff --git a/user-doc/tutorials/aa-lugano-2.txt b/user-doc/tutorials/aa-lugano-2.txt
index 9a1ffeeac..bcb69a13e 100644
--- a/user-doc/tutorials/aa-lugano-2.txt
+++ b/user-doc/tutorials/aa-lugano-2.txt
@@ -209,7 +209,7 @@ transition along the phi collective variable. Look at the old and new free energ
gnuplot> plot 'fes_phi' u 1:(-$2+38) w l
gnuplot> f(x)=exp(k3*cos(x-a3))
gnuplot>k3=2
-gnuplot> fit f(x) 'fes_phi' u 1:(-$2+38) via k3,a3
+gnuplot> fit f(x) [0.3:1.8] 'fes_phi' u 1:(-$2+38) via k3,a3
\endverbatim
We can now run a third simulation where both regions are biased.
--
GitLab
From 34cec269569557de0ef080ca4a42d1421021b64e Mon Sep 17 00:00:00 2001
From: carlocamilloni <carlo.camilloni@gmail.com>
Date: Mon, 22 Jul 2019 17:17:28 +0200
Subject: [PATCH 061/167] lug-2: fix
---
user-doc/tutorials/aa-lugano-2.txt | 2 +-
1 file changed, 1 insertion(+), 1 deletion(-)
diff --git a/user-doc/tutorials/aa-lugano-2.txt b/user-doc/tutorials/aa-lugano-2.txt
index bcb69a13e..3e08cced2 100644
--- a/user-doc/tutorials/aa-lugano-2.txt
+++ b/user-doc/tutorials/aa-lugano-2.txt
@@ -209,7 +209,7 @@ transition along the phi collective variable. Look at the old and new free energ
gnuplot> plot 'fes_phi' u 1:(-$2+38) w l
gnuplot> f(x)=exp(k3*cos(x-a3))
gnuplot>k3=2
-gnuplot> fit f(x) [0.3:1.8] 'fes_phi' u 1:(-$2+38) via k3,a3
+gnuplot> fit [0.3:1.8] f(x) 'fes_phi' u 1:(-$2+38) via k3,a3
\endverbatim
We can now run a third simulation where both regions are biased.
--
GitLab
From 85a838482c390b4298f9743dd67e794a330c1a96 Mon Sep 17 00:00:00 2001
From: carlocamilloni <carlo.camilloni@gmail.com>
Date: Mon, 22 Jul 2019 17:18:53 +0200
Subject: [PATCH 062/167] tut-2: more
---
user-doc/tutorials/aa-lugano-2.txt | 2 +-
1 file changed, 1 insertion(+), 1 deletion(-)
diff --git a/user-doc/tutorials/aa-lugano-2.txt b/user-doc/tutorials/aa-lugano-2.txt
index 3e08cced2..4290eff4c 100644
--- a/user-doc/tutorials/aa-lugano-2.txt
+++ b/user-doc/tutorials/aa-lugano-2.txt
@@ -167,7 +167,7 @@ gnuplot>plot 'fes_phi' u 1:(-$2+38) w l
gnuplot>f(x)=exp(k1*cos(x-a1))+exp(k2*cos(x-a2))
gnuplot>k1=2
gnuplot>k2=2
-gnuplot>fit [-3.:-0.6] f(x) 'fes_phi' u 1:(-$2+38) via k1,a1,k2,a2
+gnuplot>fit [-2.9:-0.7] f(x) 'fes_phi' u 1:(-$2+38) via k1,a1,k2,a2
gnuplot>rep f(x)
\endverbatim
--
GitLab
From e8f16eaba1f9a33f7d294519a82cedd5bcac7693 Mon Sep 17 00:00:00 2001
From: carlocamilloni <carlo.camilloni@gmail.com>
Date: Mon, 22 Jul 2019 17:23:00 +0200
Subject: [PATCH 063/167] lugano-2: fix format
---
user-doc/tutorials/aa-lugano-2.txt | 2 +-
1 file changed, 1 insertion(+), 1 deletion(-)
diff --git a/user-doc/tutorials/aa-lugano-2.txt b/user-doc/tutorials/aa-lugano-2.txt
index 4290eff4c..7cc32fe77 100644
--- a/user-doc/tutorials/aa-lugano-2.txt
+++ b/user-doc/tutorials/aa-lugano-2.txt
@@ -317,7 +317,7 @@ you can run it using
\verbatim
./run_us.sh
-*/
+\endverbatim
Plotting the phi collective variable for all replica you will see that each simulation has explored a well defined region of the conformation space as defined by phi.
To perform the WHAM merging of the windows we need to
--
GitLab
From b7ece6d2c27027cd6fe2ab43327a0255dc793ff3 Mon Sep 17 00:00:00 2001
From: carlocamilloni <carlo.camilloni@gmail.com>
Date: Mon, 22 Jul 2019 17:33:11 +0200
Subject: [PATCH 064/167] tut-2: fix
---
user-doc/tutorials/aa-lugano-2.txt | 2 +-
1 file changed, 1 insertion(+), 1 deletion(-)
diff --git a/user-doc/tutorials/aa-lugano-2.txt b/user-doc/tutorials/aa-lugano-2.txt
index 7cc32fe77..da7955966 100644
--- a/user-doc/tutorials/aa-lugano-2.txt
+++ b/user-doc/tutorials/aa-lugano-2.txt
@@ -268,7 +268,7 @@ ffpsi: CONVERT_TO_FES GRID=hhpsi
DUMPGRID GRID=ffphi FILE=ffphi.dat
DUMPGRID GRID=ffpsi FILE=ffpsi.dat
-PRINT ARG=phi,psi,b FILE=colvar.dat STRIDE=50
+PRINT ARG=phi,psi,b.bias FILE=colvar.dat STRIDE=50
\endplumedfile
Of notice that the reweigthing is also applied to the psi collective variable. If you have performed your simulations in different folder you can compare the effect of the bias
--
GitLab
From b9f807b1504663acc714d7f1480d6c291fe88505 Mon Sep 17 00:00:00 2001
From: carlocamilloni <carlo.camilloni@gmail.com>
Date: Mon, 22 Jul 2019 17:37:06 +0200
Subject: [PATCH 065/167] lug-2: fix
---
user-doc/tutorials/lugano-2/run_us.sh | 2 +-
1 file changed, 1 insertion(+), 1 deletion(-)
diff --git a/user-doc/tutorials/lugano-2/run_us.sh b/user-doc/tutorials/lugano-2/run_us.sh
index a7016583d..0d4f5270a 100755
--- a/user-doc/tutorials/lugano-2/run_us.sh
+++ b/user-doc/tutorials/lugano-2/run_us.sh
@@ -16,6 +16,6 @@ restraint-phi: RESTRAINT ARG=phi KAPPA=250.0 AT=$AT
PRINT STRIDE=10 ARG=phi,psi,restraint-phi.bias FILE=COLVAR$AT
EOF
-gmx_mpi mdrun -plumed plumed.dat -nsteps 100000 -x traj$AT.xtc -nb cpu
+gmx mdrun -plumed plumed.dat -nsteps 100000 -x traj$AT.xtc -nb cpu
done
--
GitLab
From e2b7a21f77a52bdebee70f461e5e0ce0c53d21a7 Mon Sep 17 00:00:00 2001
From: carlocamilloni <carlo.camilloni@gmail.com>
Date: Mon, 22 Jul 2019 17:47:30 +0200
Subject: [PATCH 066/167] lugano-2: more fix... it seems I made a lot of
mistakes
---
user-doc/tutorials/aa-lugano-2.txt | 4 ++--
1 file changed, 2 insertions(+), 2 deletions(-)
diff --git a/user-doc/tutorials/aa-lugano-2.txt b/user-doc/tutorials/aa-lugano-2.txt
index da7955966..de1767b9f 100644
--- a/user-doc/tutorials/aa-lugano-2.txt
+++ b/user-doc/tutorials/aa-lugano-2.txt
@@ -262,8 +262,8 @@ as: REWEIGHT_BIAS ARG=b.bias
hhphi: HISTOGRAM ARG=phi STRIDE=50 GRID_MIN=-pi GRID_MAX=pi GRID_BIN=600 BANDWIDTH=0.1 LOGWEIGHTS=as
hhpsi: HISTOGRAM ARG=psi STRIDE=50 GRID_MIN=-pi GRID_MAX=pi GRID_BIN=600 BANDWIDTH=0.1 LOGWEIGHTS=as
-ffphi: CONVERT_TO_FES GRID=hhphi
-ffpsi: CONVERT_TO_FES GRID=hhpsi
+ffphi: CONVERT_TO_FES GRID=hhphi STRIDE=100000
+ffpsi: CONVERT_TO_FES GRID=hhpsi STRIDE=100000
DUMPGRID GRID=ffphi FILE=ffphi.dat
DUMPGRID GRID=ffpsi FILE=ffpsi.dat
--
GitLab
From ad350f52fa75e008b83ad02b46c87a2fa2ce4050 Mon Sep 17 00:00:00 2001
From: carlocamilloni <carlo.camilloni@gmail.com>
Date: Mon, 22 Jul 2019 18:12:40 +0200
Subject: [PATCH 067/167] tut2: fix
---
user-doc/tutorials/aa-lugano-2.txt | 4 ++--
1 file changed, 2 insertions(+), 2 deletions(-)
diff --git a/user-doc/tutorials/aa-lugano-2.txt b/user-doc/tutorials/aa-lugano-2.txt
index de1767b9f..2ad02c805 100644
--- a/user-doc/tutorials/aa-lugano-2.txt
+++ b/user-doc/tutorials/aa-lugano-2.txt
@@ -125,8 +125,8 @@ This is an example input file to calculate the phi and psi angles on the fly and
MOLINFO STRUCTURE=diala.pdb
phi: TORSION ATOMS=@phi-2
psi: TORSION ATOMS=@psi-2
-hhphi: HISTOGRAM ARG=phi STRIDE=50 GRID_MIN=-pi GRID_MAX=pi GRID_BIN=600 BANDWIDTH=0.05
-hhpsi: HISTOGRAM ARG=psi STRIDE=50 GRID_MIN=-pi GRID_MAX=pi GRID_BIN=600 BANDWIDTH=0.05
+hhphi: HISTOGRAM ARG=phi STRIDE=50 GRID_MIN=-pi GRID_MAX=pi GRID_BIN=600 BANDWIDTH=0.1
+hhpsi: HISTOGRAM ARG=psi STRIDE=50 GRID_MIN=-pi GRID_MAX=pi GRID_BIN=600 BANDWIDTH=0.1
ffphi: CONVERT_TO_FES GRID=hhphi
ffpsi: CONVERT_TO_FES GRID=hhpsi
DUMPGRID GRID=ffphi FILE=fes_phi STRIDE=100000
--
GitLab
From ce764514c09bc278385d49e1ec5004c460a37bd9 Mon Sep 17 00:00:00 2001
From: Giovanni Bussi <giovanni.bussi@gmail.com>
Date: Sun, 21 Jul 2019 23:28:30 +0200
Subject: [PATCH 068/167] lugano-3
---
user-doc/tutorials/aa-lugano-3.txt | 5 +++--
1 file changed, 3 insertions(+), 2 deletions(-)
diff --git a/user-doc/tutorials/aa-lugano-3.txt b/user-doc/tutorials/aa-lugano-3.txt
index ad06bcccb..a6d1c8a3d 100644
--- a/user-doc/tutorials/aa-lugano-3.txt
+++ b/user-doc/tutorials/aa-lugano-3.txt
@@ -392,10 +392,11 @@ input file that you prepared for the first exercise (that is: biasing \f$\Phi\f$
# first shift the psi variable.
# setting the new periodicity to -pi,pi will make sure that the barrier
# is a continuous function of the coordinates
-shift: CUSTOM ARG=psi FUNC=x-0.5 PERIODIC=-pi,pi
+shift1: CUSTOM ARG=psi FUNC=x-0.5 PERIODIC=-pi,pi
+shift2: CUSTOM ARG=psi FUNC=x+2.5 PERIODIC=-pi,pi
# then compute the barrier energy.
# this would be a Gaussian with wifth 0.3. You can pick the height as you like
-barrier: CUSTOM ARG=shift FUNC=__FILL__*exp(-0.5*x^2/0.3^2) PERIODIC=NO
+barrier: CUSTOM ARG=shift FUNC=__FILL__*exp(-0.5*x^2/0.2^2) PERIODIC=NO
# then add the barrier to the total energy of the system.
BIASVALUE ARG=barrier
\endplumedfile
--
GitLab
From c74b283765048947a38f27c515bd6a4b5c1b95f7 Mon Sep 17 00:00:00 2001
From: Giovanni Bussi <giovanni.bussi@gmail.com>
Date: Tue, 23 Jul 2019 00:10:05 +0200
Subject: [PATCH 069/167] lugano-3
---
user-doc/figs/lugano-3-hysteresis.png | Bin 0 -> 20534 bytes
user-doc/tutorials/aa-lugano-3.txt | 16 ++++++++++++++--
2 files changed, 14 insertions(+), 2 deletions(-)
create mode 100644 user-doc/figs/lugano-3-hysteresis.png
diff --git a/user-doc/figs/lugano-3-hysteresis.png b/user-doc/figs/lugano-3-hysteresis.png
new file mode 100644
index 0000000000000000000000000000000000000000..a63bd5d0811cd196d8ef9de9c0515e6b9249c634
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z(m5QxfekX_O8s5^Gx@k0oiDD4JM{SjZI;O0ut7^zVsMv^hkGem>{rkE*6gNgbile!
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literal 0
HcmV?d00001
diff --git a/user-doc/tutorials/aa-lugano-3.txt b/user-doc/tutorials/aa-lugano-3.txt
index a6d1c8a3d..7ac90e646 100644
--- a/user-doc/tutorials/aa-lugano-3.txt
+++ b/user-doc/tutorials/aa-lugano-3.txt
@@ -401,14 +401,26 @@ barrier: CUSTOM ARG=shift FUNC=__FILL__*exp(-0.5*x^2/0.2^2) PERIODIC=NO
BIASVALUE ARG=barrier
\endplumedfile
-XXX TO BE COMPLETED XXX
+Something high like 25 kj/mol should create a significant difficulty.
+Notice that this means a barrier 10 kBT high in a direction that is not being biased.
+
+You should see something like this
+
+\image html lugano-3-hysteresis.png "Time series of Phi when Psi dynamics is hindered by a barrier"
+
+If you look at this series you will clearly see that there are clear changes in the Phi dynamics.
+If you look at Psi dynamics you should be able to see that these changes correspond to transitions in Psi.
+
+This is an indication that an important slow variable is missing.
+
+*Find the minimum value of the barrier required for the simulation not to converge in the simulated timescale.*
\section lugano-3-conclusions Conclusions
In summary, in this tutorial you should have learned how to use PLUMED to:
- Setup and run a metadynamics calculation.
- Compute free energies from the metadynamics bias potential using the \ref sum_hills utility.
-- Discriminate between good and bad collective variables.
+- Identify problems when a hidden variable exhibit a large barrier
*/
--
GitLab
From 0b816ecb504bd2749ffa10f1edde52a283c4687b Mon Sep 17 00:00:00 2001
From: Giovanni Bussi <giovanni.bussi@gmail.com>
Date: Tue, 23 Jul 2019 09:17:00 +0200
Subject: [PATCH 070/167] lugano 6b start
---
user-doc/tutorials/aa-lugano-6b.txt | 42 +++++++++++++++++++++++++++++
1 file changed, 42 insertions(+)
create mode 100644 user-doc/tutorials/aa-lugano-6b.txt
diff --git a/user-doc/tutorials/aa-lugano-6b.txt b/user-doc/tutorials/aa-lugano-6b.txt
new file mode 100644
index 000000000..06262ac15
--- /dev/null
+++ b/user-doc/tutorials/aa-lugano-6b.txt
@@ -0,0 +1,42 @@
+/**
+\page lugano-6b Lugano tutorial: Computing binding free energies
+
+\section lugano-6b-aim Aims
+
+In this tutorial I will show you how you can use PLUMED and metadynamics to compute the affinity between two molecules.
+
+\section lugano-6b-lo Objectives
+
+Once this tutorial is completed students will
+
+- Know how to enhance binding between molecules using metadynamics.
+- Know how to compute standard affinities.
+
+\section lugano-6b-resources Resources
+
+The \tarball{lugano-6b} for this project contains the following files:
+
+- xx:
+- xx:
+
+This tutorial has been tested on v2.5 but it should also work with other versions of PLUMED.
+
+\section lugano-6b-intro Introduction
+
+For this tutorial we will consider a practical application. The system is actually taken from \cite cunha2017unraveling.
+It is one of the simplest systems studied in that paper, namely a guanine dinucleotide monophosphate binding a Mg ion.
+This is a very simple binding event, but a very similar procedure might be used to study binding of a ligand on a protein.
+The reason why this exercise is particularly simple is that instead of the ligand we have a single ion, thus with
+no internal degree of freedom, and instead of a protein with a complex binding pocket we have a dinucleotide.
+We are also assuming to know which is the proper binding site, since we can easily guess that the most stable binding will
+happen on the phosphate.
+
+\section lugano-6a-exercises Exercises
+
+*/
+
+link: @subpage lugano-6a
+
+description: An exercise on running PLUMED with LAMMPS
+
+additional-files: lugano-6a
--
GitLab
From 05c1e776be0f25e0ae22e29e092a001a1c139547 Mon Sep 17 00:00:00 2001
From: Giovanni Bussi <giovanni.bussi@gmail.com>
Date: Tue, 23 Jul 2019 10:30:49 +0200
Subject: [PATCH 071/167] lugano 3
---
user-doc/tutorials/aa-lugano-3.txt | 8 ++++----
1 file changed, 4 insertions(+), 4 deletions(-)
diff --git a/user-doc/tutorials/aa-lugano-3.txt b/user-doc/tutorials/aa-lugano-3.txt
index 7ac90e646..bd9c9b031 100644
--- a/user-doc/tutorials/aa-lugano-3.txt
+++ b/user-doc/tutorials/aa-lugano-3.txt
@@ -272,14 +272,14 @@ Try to run your simulation with different values of the bias factor. Going low t
greater than 1 should give meaningful results, although if the chosen value is too low the system will
only explore a limited portion of the space.
-*Which is the minimum value of the bias factor that allows you to see, in the simulated time,
-transitions between the two relevant minima?*
+_Which is the minimum value of the bias factor that allows you to see, in the simulated time,
+transitions between the two relevant minima?_
\section lugano-3-ex-4 Exercise 4: reweighting
In the previous exercise we biased \f$\phi\f$ and compute the free energy as a function of
-the same variable. Many times you want to decide which variable you want to analyze *after*
+the same variable. Many times you want to decide which variable you want to analyze _after_
having performed a simulation. In order to do so you must reweight your simulation.
There are multiple ways to reweight a metadynamics simulations.
@@ -413,7 +413,7 @@ If you look at Psi dynamics you should be able to see that these changes corresp
This is an indication that an important slow variable is missing.
-*Find the minimum value of the barrier required for the simulation not to converge in the simulated timescale.*
+_Find the minimum value of the barrier required for the simulation not to converge in the simulated timescale._
\section lugano-3-conclusions Conclusions
--
GitLab
From 3d80576f9bf57ef41f915d6a2b6bd634a3e79411 Mon Sep 17 00:00:00 2001
From: Gareth Tribello <gareth.tribello@gmail.com>
Date: Mon, 24 Jun 2019 18:02:58 +0100
Subject: [PATCH 072/167] Added script to check whether inputs in manual are
valid or not
---
src/generic/Group.cpp | 5 +-
src/generic/Include.cpp | 32 +++----
src/pamm/PAMM.cpp | 15 ++--
user-doc/.gitignore | 2 +-
user-doc/Doxyfile | 6 ++
user-doc/go-example-check | 171 ++++++++++++++++++++++++++++++++++++++
6 files changed, 206 insertions(+), 25 deletions(-)
create mode 100755 user-doc/go-example-check
diff --git a/src/generic/Group.cpp b/src/generic/Group.cpp
index 936f6709d..3871d521b 100644
--- a/src/generic/Group.cpp
+++ b/src/generic/Group.cpp
@@ -79,10 +79,11 @@ PRINT ARG=c FILE=colvar
Groups can be conveniently stored in a separate file.
E.g. one could create a file named `groups.dat` which reads
-\plumedfile
+\plumedincludefile
+# this is groups.dat
o: GROUP ATOMS=1,4,7,11,14
h: GROUP ATOMS=2,3,5,6,8,9,12,13
-\endplumedfile
+\endplumedincludefile
and then include it in the main 'plumed.dat' file
\plumedfile
INCLUDE FILE=groups.dat
diff --git a/src/generic/Include.cpp b/src/generic/Include.cpp
index 3a3eb1eba..5bdc276a0 100644
--- a/src/generic/Include.cpp
+++ b/src/generic/Include.cpp
@@ -54,10 +54,11 @@ d: DISTANCE ATOMS=c1,c2
PRINT ARG=d
\endplumedfile
where the content of file pippo.dat is
-\plumedfile
+\plumedincludefile
+# this is pippo.dat
c1: COM ATOMS=1-100
c2: COM ATOMS=101-202
-\endplumedfile
+\endplumedincludefile
The files in this example are rather short, but imagine a case like this one:
\plumedfile
@@ -66,7 +67,8 @@ c: COORDINATION GROUPA=groupa GROUPB=groupb R_0=0.5
METAD ARG=c HEIGHT=0.2 PACE=100 SIGMA=0.2 BIASFACTOR=5
\endplumedfile
Here `groups.dat` could be huge file containing group definitions such as
-\plumedfile
+\plumedincludefile
+# this is groups.dat
groupa: GROUP ...
ATOMS={
10
@@ -89,17 +91,17 @@ groupb: GROUP ...
121
}
...
-\endplumedfile
+\endplumedincludefile
So, included files are the best place where one can store long definitions.
Another case where INCLUDE is very useful is when running multi-replica simulations.
Here different replicas might have different input files, but perhaps a large part of the
input is shared. This part can be put in a common included file. For instance you could have
`common.dat`:
-\plumedfile
+\plumedincludefile
# this is common.dat
t: TORSION ATOMS=1,2,3,4
-\endplumedfile
+\endplumedincludefile
Then `plumed.0.dat`:
\plumedfile
# this is plumed.0.dat
@@ -123,18 +125,18 @@ As an example, the same result of the inputs above could have been obtained usin
\plumedfile
# this is plumed.dat
t: TORSION ATOMS=1,2,3,4
-INCLUDE FILE=other.dat
+INCLUDE FILE=other.inc
\endplumedfile
-Then `other.0.dat`:
-\plumedfile
-# this is other.0.dat
+Then `other.0.inc`:
+\plumedincludefile
+# this is other.0.inc
RESTRAINT ARG=t AT=1.0 KAPPA=10
-\endplumedfile
-And `other.1.dat`:
-\plumedfile
-# this is other.1.dat
+\endplumedincludefile
+And `other.1.inc`:
+\plumedincludefile
+# this is other.1.inc
RESTRAINT ARG=t AT=1.2 KAPPA=10
-\endplumedfile
+\endplumedincludefile
diff --git a/src/pamm/PAMM.cpp b/src/pamm/PAMM.cpp
index 40703b088..7e847bc5f 100644
--- a/src/pamm/PAMM.cpp
+++ b/src/pamm/PAMM.cpp
@@ -63,19 +63,20 @@ In this example I will explain in detail what the following input is computing:
MOLINFO MOLTYPE=protein STRUCTURE=M1d.pdb
psi: TORSIONS ATOMS1=@psi-2 ATOMS2=@psi-3 ATOMS3=@psi-4
phi: TORSIONS ATOMS1=@phi-2 ATOMS2=@phi-3 ATOMS3=@phi-4
-p: PAMM DATA=phi,psi CLUSTERS=clusters.dat MEAN1={COMPONENT=1} MEAN2={COMPONENT=2}
-PRINT ARG=p.mean-1,mean-2 FILE=colvar
+p: PAMM DATA=phi,psi CLUSTERS=clusters.pamm MEAN1={COMPONENT=1} MEAN2={COMPONENT=2}
+PRINT ARG=p.mean-1,p.mean-2 FILE=colvar
\endplumedfile
-The best place to start our explanation is to look at the contents of the clusters.dat file
+The best place to start our explanation is to look at the contents of the clusters.pamm file
-\verbatim
+\auxfile{clusters.pamm}
#! FIELDS height phi psi sigma_phi_phi sigma_phi_psi sigma_psi_phi sigma_psi_psi
#! SET multivariate von-misses
#! SET kerneltype gaussian
- 0.4 -1.0 -1.0 0.2 -0.1 -0.1 0.2
- 0.6 1.0 +1.0 0.1 -0.03 -0.03 0.1
-\endverbatim
+ 2.97197455E-0001 -1.91983118E+0000 2.25029540E+0000 2.45960237E-0001 -1.30615381E-0001 -1.30615381E-0001 2.40239117E-0001
+ 2.29131448E-0002 1.39809354E+0000 9.54585380E-0002 9.61755708E-0002 -3.55657919E-0002 -3.55657919E-0002 1.06147253E-0001
+ 5.06676398E-0001 -1.09648066E+0000 -7.17867907E-0001 1.40523052E-0001 -1.05385552E-0001 -1.05385552E-0001 1.63290557E-0001
+\endauxfile
This files contains the parameters of two two-dimensional Gaussian functions. Each of these Gaussian kernels has a weight, \f$w_k\f$,
a vector that specifies the position of its center, \f$\mathbf{c}_k\f$, and a covariance matrix, \f$\Sigma_k\f$. The \f$\phi_k\f$ functions that
diff --git a/user-doc/.gitignore b/user-doc/.gitignore
index 139073b02..656ae7430 100644
--- a/user-doc/.gitignore
+++ b/user-doc/.gitignore
@@ -11,4 +11,4 @@
/manual.pdf
/regtests
/spelling
-
+/example-check
diff --git a/user-doc/Doxyfile b/user-doc/Doxyfile
index b14c707d9..7844b91fb 100644
--- a/user-doc/Doxyfile
+++ b/user-doc/Doxyfile
@@ -238,6 +238,12 @@ ALIASES = \
"tarball{1}=\htmlonly<span style=\"background-color:yellow\">\endhtmlonly<a href=\"tutorial-resources/\1.tar.gz\" style=\"font-weight:bold\" style=\"color:green\" download=\"\1.tar.gz\"> TARBALL </a>\htmlonly</span>\endhtmlonly" \
"plumedfile=\verbatim BEGIN_PLUMED_FILE" \
"endplumedfile=\endverbatim" \
+ "plumedmultireplicafile{1}=\verbatim BEGIN_PLUMED_FILE" \
+ "endplumedmultireplicafile=\endverbatim" \
+ "plumedincludefile=\verbatim BEGIN_PLUMED_FILE" \
+ "endplumedincludefile=\endverbatim" \
+ "auxfile{1}=\verbatim" \
+ "endauxfile=\endverbatim" \
"plumednotmaintained=\warning This branch is not maintained. Users are invited to upgrade to a newer version"
# This tag can be used to specify a number of word-keyword mappings (TCL only).
diff --git a/user-doc/go-example-check b/user-doc/go-example-check
new file mode 100755
index 000000000..5fd360d9b
--- /dev/null
+++ b/user-doc/go-example-check
@@ -0,0 +1,171 @@
+#!/bin/bash
+
+rm -rf example-check
+mkdir example-check
+
+# This generates plumed.dat files for each of the documentation pages in the manual
+for file in *PP.md automatic/*.txt ../CHANGES/*.md tutorials/*.txt tutorials/*.site tutorials/others/*.txt ; do
+ echo Generating examples to check for file $file
+ # Single replica examples
+ splits=`echo $file | sed -e 's/\// /g'`
+ nf=`echo $splits | awk '{print NF}'`
+ fname=`echo $splits | awk -v n=$nf '{print $n}'`
+ cat $file |
+ awk 'BEGIN{inp=0;}{
+ if( $1=="\\endplumedfile" ){ print ">>END OF EXAMPLE>>"; inp=0; }
+ else if( $1=="\\plumedfile" ){ inp=1; }
+ else if( inp==1 ){ print $0; }
+ }' > example-check/$fname.dat
+ # Multiple replica examples
+ splits=`echo $file | sed -e 's/\// /g'`
+ nf=`echo $splits | awk '{print NF}'`
+ fname=`echo $splits | awk -v n=$nf '{print $n}'`
+ cat $file |
+ awk 'BEGIN{inp=0;}{
+ if( $1=="\\endplumedmultireplicafile" ){ print ">>END OF EXAMPLE>>"; inp=0; }
+ else if( match($1,"plumedmultireplicafile") ){ inp=1; print "# " $0 }
+ else if( inp==1 ){ print $0; }
+ }' >> example-check/$fname.dat
+ #Â Count the number of examples found in the input
+ neg=`grep ">>END OF EXAMPLE>>" example-check/$fname.dat | wc -l | awk '{print $1}'`
+ if [ $neg -gt 0 ] ; then
+ # Make a directory to hold all the inputs
+ mkdir example-check/$fname
+ #Â Now split the examples found into the set of example input files in the documentation
+ sline=0
+ for ((i=1;i<=$neg;++i)) ; do
+ eline=`grep -n ">>END OF EXAMPLE>>" example-check/$fname.dat | head -n $i | tail -n 1 | awk '{print $1}' | sed -e 's/:>>END//g'`
+ head -n $(($eline-1)) example-check/$fname.dat | tail -n $(($eline-1-$sline)) > example-check/$fname/$i.dat
+ wrongc=`grep "this is wrong" example-check/$fname/$i.dat | wc -l | awk '{print $1}'`
+ if [ $wrongc -gt 0 ] ; then
+ rm example-check/$fname/$i.dat
+ fi
+ sline=$eline
+ done
+ # Check for plumed include files
+ cat $file |
+ awk 'BEGIN{inp=0;}{
+ if( $1=="\\endplumedincludefile" ){ print ">>END OF EXAMPLE>>"; inp=0; }
+ else if( $1=="\\plumedincludefile" ){ inp=1; }
+ else if( inp==1 ){ print $0; }
+ }' > example-check/$fname.inc
+ ninc=`grep ">>END OF EXAMPLE>>" example-check/$fname.inc | wc -l | awk '{print $1}'`
+ # And split the set of include files
+ sline=0
+ for ((i=1;i<=$ninc;++i)) ; do
+ checks=`grep -A 1 "plumedincludefile" $file | head -n $((($i-1)*6+2)) | tail -n 1 | awk '{match($0,"# this is")}'`
+ ifname=`grep -A 1 "plumedincludefile" $file | head -n $((($i-1)*6+2)) | tail -n 1 | awk '{if(match($0,"# this is")){ print $4; } else { print "ERROR";}}'`
+ if [ $ifname == "ERROR" ] ; then
+ echo ERROR in specification of include file for $file
+ exit 1
+ fi
+ eline=`grep -n ">>END OF EXAMPLE>>" example-check/$fname.inc | head -n $i | tail -n 1 | awk '{print $1}' | sed -e 's/:>>END//g'`
+ head -n $(($eline-1)) example-check/$fname.inc | tail -n $(($eline-1-$sline)) > example-check/$fname/$ifname
+ sline=$eline
+ done
+ rm example-check/$fname.inc
+ # Check for auxiliary files
+ cat $file |
+ awk 'BEGIN{inp=0;}{
+ if( $1=="\\endauxfile" ){ print ">>END OF EXAMPLE>>"; inp=0; }
+ else if( match($1,"\\auxfile") ){ inp=1; }
+ else if( inp==1 ){ print $0; }
+ }' > example-check/$fname.aux
+ naux=`grep ">>END OF EXAMPLE>>" example-check/$fname.aux | wc -l | awk '{print $1}'`
+ # And split the set of include files
+ sline=0
+ for ((i=1;i<=$naux;++i)) ; do
+ ifname=`grep "auxfile" $file | grep -v "endauxfile" | head -n $i | tail -n 1 | sed -e 's/\\\auxfile{//' | sed -e 's/}//'`
+ eline=`grep -n ">>END OF EXAMPLE>>" example-check/$fname.aux | head -n $i | tail -n 1 | awk '{print $1}' | sed -e 's/:>>END//g'`
+ head -n $(($eline-1)) example-check/$fname.aux | tail -n $(($eline-1-$sline)) > example-check/$fname/$ifname
+ sline=$eline
+ done
+ rm example-check/$fname.aux
+ fi
+ rm example-check/$fname.dat
+done
+
+# Copy the data directories needed for CS2BACKBONE so we can run these tests
+cp -pr ../regtest/isdb/rt-cs2backbone/data example-check/CS2BACKBONE.txt/data
+# Change to the directory that contains the examples that we are testing
+cd example-check
+
+# These are things that are not really input files and that are expected to never work
+rm -f MiscelaneousPP.md/10.dat MiscelaneousPP.md/11.dat
+# These are things that we might want to fix
+rm -rf PLUMED.txt
+
+# Here we have a list of things that are currently not working. We delete the input files for these
+# so as to avoid them causing problems. As they are fixed we will reincorporate them and delete these lines
+rm -rf FUNCPATHMSD.txt/3.dat PIV.txt # This is all PIV
+# This is stuff for Gareth to work on
+rm -rf FOURIER_TRANSFORM.txt
+# These are problems that Max and Carlo need to fix
+rm -rf NOE.txt SAXS.txt RDC.txt LOCALENSEMBLE.txt EEFSOLV.txt EMMI.txt METAINFERENCE.txt/2.dat
+# These are problems for Giovanni to fix
+rm -rf PIECEWISE.txt PUCKERING.txt/ MiscelaneousPP.md/19.dat
+# These are things for Omar to fix
+rm -rf VES_OUTPUT_FES.txt/ VES_LINEAR_EXPANSION.txt/
+# Not sure how to get this to work - won't compile on my laptop GAT
+rm -rf DRR.txt
+# Stuff in tutorials that doesn't quite work
+rm -f a-trieste-6.txt/1.dat a-trieste-6.txt/2.dat
+rm -rf isdb-1.txt isdb-2.txt performance-optimization.txt
+rm -rf ves-lugano2017-02-ves1.txt ves-lugano2017-03-ves2.txt ves-lugano2017-04-kinetics.txt
+
+# Now check that plumed can parse all the inputs in the manual
+for dir in * ; do
+ cd $dir
+ for file in *.dat ; do
+ echo Checking example named $dir/$file
+ # This checks if we need a structure file for a MOLINFO command and gets one if it is required
+ molfile=`grep "MOLINFO" $file | wc -l | awk '{print $1}'`
+ nfill=`grep "__FILL__" $file | wc -l | awk '{print $1}'`
+ if [ $molfile -gt 0 ] && [ $nfill -eq 0 ] ; then
+ hasermds=`grep "ERMSD" $file | wc -l | awk '{print $1}'`
+ isdna=`grep "MOLTYPE=dna" $file | wc -l | awk '{print $1}'`
+ isrna=`grep "MOLTYPE=rna" $file | wc -l | awk '{print $1}'`
+ inpf=`grep "STRUCTURE=" $file | awk '{for(i=1;i<=NF;++i){ if($i ~ /STRUCTURE=/){ print $i; }}}' | sed -e 's/STRUCTURE=//'`
+ if [ $hasermds -gt 0 ] ; then
+ cp ../../../regtest/basic/rt-ermsd/ref.pdb $inpf
+ elif [ $isdna -gt 0 ] ; then
+ cp ../../../regtest/basic/rt-ermsd/ref.pdb $inpf
+ elif [ $isrna -gt 0 ] ; then
+ cp ../../../regtest/basic/rt65/AA.pdb $inpf
+ else
+ cp ../../../regtest/basic/rt32/helix.pdb $inpf
+ fi
+ fi
+
+ # Now running test with PLUMED
+ nsnip=`grep snip $file | wc -l | awk '{print $1}'`
+ nload=`grep "LOAD" $file | wc -l | awk '{print $1}'`
+ # Want to get rid of these
+ ntarget=`grep "TARGET=" $file | wc -l | awk '{print $1}'`
+ if [ $nsnip -eq 0 ] && [ $nload -eq 0 ] && [ $nfill -eq 0 ] ; then
+ hasrep=`grep plumedmultireplicafile $file | wc -l | awk '{print $1}'`
+ if [ $hasrep -gt 0 ] ; then
+ nrep=`grep plumedmultireplicafile $file | awk '{print $2}' | sed -e 's/\\\plumedmultireplicafile{//' | sed -e 's/}//'`
+ mpirun -np $nrep ../../../src/lib/plumed driver --natoms 100000 --parse-only --kt 2.49 --plumed $file --multi $nrep > check.log
+ else
+ ../../../src/lib/plumed driver --natoms 100000 --parse-only --kt 2.49 --plumed $file > check.log
+ fi
+ nerr=`grep "PLUMED error" check.log | wc -l | awk '{print $1}'`
+ if [ $nerr -gt 0 ] ; then
+ echo Found mistakes for examples $file
+ cat check.log
+ exit 1
+ fi
+ elif [ $nload -gt 0 ] ; then
+ echo WARNING: FILE named $dir/$file tries to LOAD external functionality
+ elif [ $nfill -gt 0 ] ; then
+ echo ERROR: File named $dir/$file contains a FILL statement
+ else
+ echo ERROR: File named $dir/$file contains a snip
+ fi
+ done
+ cd ../
+done
+
+# Remove some crap that is created somewhere
+cd ../
--
GitLab
From 16958c3a28159f95ab5fb74ecfb75b1aa5b3a6cd Mon Sep 17 00:00:00 2001
From: Gareth Tribello <gareth.tribello@gmail.com>
Date: Mon, 24 Jun 2019 18:16:16 +0100
Subject: [PATCH 073/167] Fixed a number of errors in the examples in the
manual
---
src/adjmat/ClusterDistribution.cpp | 4 +-
src/adjmat/ContactMatrix.cpp | 2 +-
src/adjmat/HbondMatrix.cpp | 2 +-
src/adjmat/MatrixRowSums.cpp | 2 +-
src/adjmat/SMACMatrix.cpp | 6 +-
src/analysis/Histogram.cpp | 1 -
src/bias/BiasValue.cpp | 4 +-
src/bias/External.cpp | 48 +++++++++-----
src/bias/MetaD.cpp | 26 +++++---
src/bias/ReweightMetad.cpp | 2 +-
src/colvar/Constant.cpp | 2 +-
src/colvar/Coordination.cpp | 2 +-
src/colvar/DRMSD.cpp | 19 ++++--
src/colvar/Dipole.cpp | 2 +-
src/colvar/MultiRMSD.cpp | 34 ++++++++--
src/colvar/PCARMSD.cpp | 37 +++++++++++
src/colvar/PathMSD.cpp | 21 +++++-
src/colvar/Position.cpp | 11 ++++
src/colvar/PropertyMap.cpp | 8 +--
src/colvar/RMSD.cpp | 11 ++++
src/crystallization/MoleculeOrientation.cpp | 2 +-
src/crystallization/Q6.cpp | 2 +-
.../ClassicalMultiDimensionalScaling.cpp | 10 ++-
src/dimred/PCA.cpp | 12 +++-
src/function/Custom.cpp | 8 +--
src/function/FuncPathMSD.cpp | 38 ++++++++++-
src/function/Target.cpp | 4 +-
src/generic/DumpDerivatives.cpp | 4 +-
src/generic/DumpForces.cpp | 2 +-
src/generic/DumpMassCharge.cpp | 2 +-
src/generic/FitToTemplate.cpp | 21 ++++--
src/generic/Group.cpp | 17 ++++-
src/generic/Include.cpp | 4 +-
src/generic/Read.cpp | 13 ++++
src/generic/ResetCell.cpp | 10 +++
src/gridtools/DumpGrid.cpp | 1 -
src/gridtools/FindContour.cpp | 13 ++--
src/gridtools/FindSphericalContour.cpp | 8 ++-
src/mapping/AdaptivePath.cpp | 15 ++++-
src/mapping/PCAVars.cpp | 6 +-
src/mapping/Path.cpp | 64 +++++++------------
src/mapping/PropertyMap.cpp | 4 +-
src/multicolvar/Bridge.cpp | 4 +-
src/multicolvar/CenterOfMultiColvar.cpp | 2 +-
src/multicolvar/Density.cpp | 2 +-
src/multicolvar/DihedralCorrelation.cpp | 6 +-
src/multicolvar/Distances.cpp | 16 ++---
src/multicolvar/FilterMoreThan.cpp | 2 +-
src/multicolvar/InPlaneDistances.cpp | 5 +-
src/multicolvar/LocalAverage.cpp | 4 +-
src/multicolvar/NumberOfLinks.cpp | 4 +-
src/multicolvar/Torsions.cpp | 4 +-
src/multicolvar/VolumeAround.cpp | 2 +-
src/multicolvar/VolumeBetweenContours.cpp | 2 +-
src/multicolvar/VolumeCavity.cpp | 2 +-
src/multicolvar/VolumeInCylinder.cpp | 2 +-
src/multicolvar/VolumeInSphere.cpp | 2 +-
src/multicolvar/VolumeTetrapore.cpp | 2 +-
src/multicolvar/XDistances.cpp | 42 ++++++------
src/multicolvar/XYDistances.cpp | 6 +-
src/multicolvar/XYTorsion.cpp | 24 +++----
src/vatom/FixedAtom.cpp | 15 ++++-
src/ves/Opt_BachAveragedSGD.cpp | 4 +-
src/ves/TD_Custom.cpp | 2 +-
src/ves/TD_Grid.cpp | 18 ++++++
src/ves/TD_LinearCombination.cpp | 2 +-
src/ves/TD_ProductDistribution.cpp | 2 +-
src/ves/TD_Uniform.cpp | 2 +-
user-doc/Analysis.md | 19 ++++--
user-doc/Files.md | 2 +-
user-doc/Miscelaneous.md | 31 ++++-----
user-doc/Performances.md | 4 +-
user-doc/tutorials/a-trieste-1.txt | 2 +-
user-doc/tutorials/a-trieste-2.txt | 45 ++++++++++++-
user-doc/tutorials/a-trieste-5.txt | 16 ++---
user-doc/tutorials/munster.txt | 13 ++--
76 files changed, 553 insertions(+), 261 deletions(-)
diff --git a/src/adjmat/ClusterDistribution.cpp b/src/adjmat/ClusterDistribution.cpp
index 400fed611..a18b73758 100644
--- a/src/adjmat/ClusterDistribution.cpp
+++ b/src/adjmat/ClusterDistribution.cpp
@@ -41,11 +41,11 @@ value for the local q6 Steinhardt parameter is then computed. A contact matrix
whether atoms atoms \f$i\f$ and \f$j\f$ have a high value for this coordination number and if they are within
3.6 nm of each other. The connected components of this matrix are then found using a depth first clustering
algorithm on the corresponding graph. The number of components in this graph that contain more than 27 atoms is then computed.
-As discussed in \cite tribello-clustering this input was used to analyze the formation of a polycrystal of GeTe from amorphous
+As discussed in \cite tribello-clustering an input similar to this one was used to analyze the formation of a polycrystal of GeTe from amorphous
GeTe.
\plumedfile
-q6: Q6 SPECIES=1-32768 SWITCH={GAUSSIAN D_0=5.29 R_0=0.01 D_MAX=5.3} LOWMEM
+q6: Q6 SPECIES=1-300 SWITCH={GAUSSIAN D_0=5.29 R_0=0.01 D_MAX=5.3} LOWMEM
lq6: LOCAL_Q6 SPECIES=q6 SWITCH={GAUSSIAN D_0=5.29 R_0=0.01 D_MAX=5.3} LOWMEM
flq6: MFILTER_MORE DATA=lq6 SWITCH={GAUSSIAN D_0=0.19 R_0=0.01 D_MAX=0.2}
cc: COORDINATIONNUMBER SPECIES=flq6 SWITCH={GAUSSIAN D_0=3.59 R_0=0.01 D_MAX=3.6}
diff --git a/src/adjmat/ContactMatrix.cpp b/src/adjmat/ContactMatrix.cpp
index be825f0c3..d2a9fe9ad 100644
--- a/src/adjmat/ContactMatrix.cpp
+++ b/src/adjmat/ContactMatrix.cpp
@@ -49,7 +49,7 @@ of each other and which is zero otherwise. The columns in this matrix are then
The final quantity output in the colvar file is thus the average coordination number.
\plumedfile
-aa: CONTACT_MATRIX ATOMS=1-6 SWITCH={EXP D_0=0.2 R_0=0.1 D_MAX=0.66}
+mat: CONTACT_MATRIX ATOMS=1-6 SWITCH={EXP D_0=0.2 R_0=0.1 D_MAX=0.66}
COLUMNSUMS MATRIX=mat MEAN LABEL=csums
PRINT ARG=csums.* FILE=colvar
\endplumedfile
diff --git a/src/adjmat/HbondMatrix.cpp b/src/adjmat/HbondMatrix.cpp
index 777f3dd5c..f635da205 100644
--- a/src/adjmat/HbondMatrix.cpp
+++ b/src/adjmat/HbondMatrix.cpp
@@ -71,7 +71,7 @@ mat: HBOND_MATRIX ATOMS=1-192:3 HYDROGENS=2-192:3,3-192:3 SWITCH={RATIONAL R_0=3
rsums: ROWSUMS MATRIX=mat MEAN
csums: COLUMNSUMS MATRIX=mat MEAN
DUMPMULTICOLVAR DATA=rsums FILE=donors.xyz
-DUMPMULTICOLVAR DATA=csums FILE=acceptors.x
+DUMPMULTICOLVAR DATA=csums FILE=acceptors.xyz
\endplumedfile
*/
diff --git a/src/adjmat/MatrixRowSums.cpp b/src/adjmat/MatrixRowSums.cpp
index fb60b8b31..160882d3e 100644
--- a/src/adjmat/MatrixRowSums.cpp
+++ b/src/adjmat/MatrixRowSums.cpp
@@ -85,7 +85,7 @@ MatrixRowSums::MatrixRowSums(const ActionOptions& ao):
Action(ao),
ActionWithInputMatrix(ao)
{
- if( (mymatrix->getMatrixAction())->mybasemulticolvars.size()>0 ) error("matrix row sums should only be calculated when inputs are atoms");
+ if( (mymatrix->getMatrixAction())->mybasemulticolvars.size()>0 ) warning("matrix row may be problematic when inputs are not atoms");
// Setup the tasks
unsigned nrows = mymatrix->getNumberOfRows();
ablocks.resize(1); ablocks[0].resize( nrows );
diff --git a/src/adjmat/SMACMatrix.cpp b/src/adjmat/SMACMatrix.cpp
index 617abcdb3..26e081993 100644
--- a/src/adjmat/SMACMatrix.cpp
+++ b/src/adjmat/SMACMatrix.cpp
@@ -64,12 +64,12 @@ LABEL=m1
SMAC_MATRIX ...
ATOMS=m1 SWITCH={RATIONAL D_0=5.99 R_0=0.1 D_MAX=6.0}
KERNEL1={TRIANGULAR CENTER=0 SIGMA=1.0} KERNEL2={TRIANGULAR CENTER=pi SIGMA=0.6}
- LABEL=smacm
+ LABEL=smac
... SMAC_MATRIX
-dfs1: DFSCLUSTERING MATRIX=smacm
+dfs1: DFSCLUSTERING MATRIX=smac
cc2: CLUSTER_NATOMS CLUSTERS=dfs1 CLUSTER=1
-PRINT ARG=smac.*,cc1.*,cc2 FILE=colvar
+PRINT ARG=cc2 FILE=colvar
\endplumedfile
*/
diff --git a/src/analysis/Histogram.cpp b/src/analysis/Histogram.cpp
index 59dc8049f..0ccc30852 100644
--- a/src/analysis/Histogram.cpp
+++ b/src/analysis/Histogram.cpp
@@ -186,7 +186,6 @@ HISTOGRAM ...
GRID_MAX=3.14,3.14
GRID_BIN=200,200
BANDWIDTH=0.05,0.05
- GRID_WFILE=histo
LABEL=hh
... HISTOGRAM
diff --git a/src/bias/BiasValue.cpp b/src/bias/BiasValue.cpp
index 3c4839a39..f2730a76b 100644
--- a/src/bias/BiasValue.cpp
+++ b/src/bias/BiasValue.cpp
@@ -46,7 +46,7 @@ It then tells plumed to print the energy of the restraint
DISTANCE ATOMS=3,5 LABEL=d1
DISTANCE ATOMS=3,6 LABEL=d2
BIASVALUE ARG=d1,d2 LABEL=b
-PRINT ARG=d1,d2,b.d1,b.d2
+PRINT ARG=d1,d2,b.d1_bias,b.d2_bias
\endplumedfile
Another thing one can do is asking one system to follow
@@ -70,7 +70,7 @@ vv1: MATHEVAL ARG=mycos,mysin,cos,sin VAR=mc,ms,c,s FUNC=100*((mc-c)^2+(ms-s)^
# this takes the value calculated with matheval and uses as a bias
cc: BIASVALUE ARG=vv1
# some printout
-PRINT ARG=t,cos,sin,d.x,d.y,d.z,mycos,mysin,cc.bias.vv1 STRIDE=1 FILE=colvar FMT=%8.4f
+PRINT ARG=t,cos,sin,d.x,d.y,d.z,mycos,mysin,cc.vv1_bias STRIDE=1 FILE=colvar FMT=%8.4f
\endplumedfile
*/
diff --git a/src/bias/External.cpp b/src/bias/External.cpp
index f21cbfa90..96b0f1c1d 100644
--- a/src/bias/External.cpp
+++ b/src/bias/External.cpp
@@ -43,17 +43,24 @@ The following is an input for a calculation with an external potential that is
defined in the file bias.dat and that acts on the distance between atoms 3 and 5.
\plumedfile
DISTANCE ATOMS=3,5 LABEL=d1
-EXTERNAL ARG=d1 FILE=bias.dat LABEL=external
+EXTERNAL ARG=d1 FILE=bias.grid LABEL=external
\endplumedfile
-The header in the file bias.dat should read:
-\verbatim
+The bias.grid will then look something like this:
+\auxfile{bias.grid}
#! FIELDS d1 external.bias der_d1
-#! SET min_d1 0.0
-#! SET max_d1 1.0
-#! SET nbins_d1 100
+#! SET min_d1 1.14
+#! SET max_d1 1.32
+#! SET nbins_d1 6
#! SET periodic_d1 false
-\endverbatim
+ 1.1400 0.0031 0.1101
+ 1.1700 0.0086 0.2842
+ 1.2000 0.0222 0.6648
+ 1.2300 0.0521 1.4068
+ 1.2600 0.1120 2.6873
+ 1.2900 0.2199 4.6183
+ 1.3200 0.3948 7.1055
+\endauxfile
This should then be followed by the value of the potential and its derivative
at 100 equally spaced points along the distance between 0 and 1.
@@ -64,21 +71,32 @@ potential acting on two torsional angles:
\plumedfile
TORSION ATOMS=4,5,6,7 LABEL=t1
TORSION ATOMS=6,7,8,9 LABEL=t2
-EXTERNAL ARG=t1,t2 FILE=bias.dat LABEL=ext
+EXTERNAL ARG=t1,t2 FILE=bias2.grid LABEL=ext
\endplumedfile
-The header in the file bias.dat for this calculation would read:
-\verbatim
+The file bias2.grid for this calculation would need to look something like this:
+\auxfile{bias2.grid}
#! FIELDS t1 t2 ext.bias der_t1 der_t2
#! SET min_t1 -pi
-#! SET max_t1 +pi
-#! SET nbins_t1 100
+#! SET max_t1 pi
+#! SET nbins_t1 3
#! SET periodic_t1 true
#! SET min_t2 -pi
-#! SET max_t2 +pi
-#! SET nbins_t2 100
+#! SET max_t2 pi
+#! SET nbins_t2 3
#! SET periodic_t2 true
-\endverbatim
+ -3.141593 -3.141593 0.000000 -0.000000 -0.000000
+ -1.047198 -3.141593 0.000000 0.000000 -0.000000
+ 1.047198 -3.141593 0.000000 -0.000000 -0.000000
+
+ -3.141593 -1.047198 0.000000 -0.000000 0.000000
+ -1.047198 -1.047198 0.007922 0.033185 0.033185
+ 1.047198 -1.047198 0.007922 -0.033185 0.033185
+
+ -3.141593 1.047198 0.000000 -0.000000 -0.000000
+ -1.047198 1.047198 0.007922 0.033185 -0.033185
+ 1.047198 1.047198 0.007922 -0.033185 -0.033185
+\endauxfile
This would be then followed by 100 blocks of data. In the first block of data the
value of t1 (the value in the first column) is kept fixed and the value of
diff --git a/src/bias/MetaD.cpp b/src/bias/MetaD.cpp
index c5aa93ee7..fe975b677 100644
--- a/src/bias/MetaD.cpp
+++ b/src/bias/MetaD.cpp
@@ -238,6 +238,9 @@ presented in \cite Tiwary_jp504920s as described above.
This is enabled by using the keyword CALC_RCT,
and can be done only if the bias is defined on a grid.
\plumedfile
+phi: TORSION ATOMS=1,2,3,4
+psi: TORSION ATOMS=5,6,7,8
+
METAD ...
LABEL=metad
ARG=phi,psi SIGMA=0.20,0.20 HEIGHT=1.20 BIASFACTOR=5 TEMP=300.0 PACE=500
@@ -322,22 +325,29 @@ DISTANCE ATOMS=3,5 LABEL=d1
METAD ...
LABEL=t1
ARG=d1 SIGMA=0.05 TAU=200 DAMPFACTOR=100 PACE=250
- GRID_MIN=0 GRID_MAX=2 GRID_BIN=200
- TARGET=dist.dat
+ GRID_MIN=1.14 GRID_MAX=1.32 GRID_BIN=6
+ TARGET=dist.grid
... METAD
PRINT ARG=d1,t1.bias STRIDE=100 FILE=COLVAR
\endplumedfile
-The header in the file dist.dat for this calculation would read:
+The file dist.dat for this calculation would read:
-\verbatim
+\auxfile{dist.grid}
#! FIELDS d1 t1.target der_d1
-#! SET min_d1 0
-#! SET max_d1 2
-#! SET nbins_d1 200
+#! SET min_d1 1.14
+#! SET max_d1 1.32
+#! SET nbins_d1 6
#! SET periodic_d1 false
-\endverbatim
+ 1.1400 0.0031 0.1101
+ 1.1700 0.0086 0.2842
+ 1.2000 0.0222 0.6648
+ 1.2300 0.0521 1.4068
+ 1.2600 0.1120 2.6873
+ 1.2900 0.2199 4.6183
+ 1.3200 0.3948 7.1055
+\endauxfile
Notice that BIASFACTOR can also be chosen as equal to 1. In this case one will perform
unbiased sampling. Instead of using HEIGHT, one should provide the TAU parameter.
diff --git a/src/bias/ReweightMetad.cpp b/src/bias/ReweightMetad.cpp
index 013af2bc4..9b2400c79 100644
--- a/src/bias/ReweightMetad.cpp
+++ b/src/bias/ReweightMetad.cpp
@@ -42,7 +42,7 @@ factor and the grid over which we calculate c(t) in the input to the METAD comma
\plumedfile
a: ANGLE ATOMS=1,2,3
x: DISTANCE ATOMS=1,2
-METAD ARG=x PACE=100 SIGMA=0.1 HEIGHT=1.5 BIASFACTOR=5 GRID_MIN=0 GRID_MAX=10 GRID_BIN=100 REWEIGHTING_NGRID=100 REWEIGHTING_NHILLS=50
+METAD ARG=x PACE=100 SIGMA=0.1 HEIGHT=1.5 BIASFACTOR=5 GRID_MIN=0 GRID_MAX=10 GRID_BIN=100 CALC_RCT RCT_USTRIDE=50
bias: REWEIGHT_METAD TEMP=300
diff --git a/src/colvar/Constant.cpp b/src/colvar/Constant.cpp
index 3f82c9ab2..64678097f 100644
--- a/src/colvar/Constant.cpp
+++ b/src/colvar/Constant.cpp
@@ -53,7 +53,7 @@ PRINT ARG=sss.2
In case you want to pass a single value you can use VALUE:
\plumedfile
cn: CONSTANT VALUE=1.0
-dis: DISTANCE ATOMS=1
+dis: DISTANCE ATOMS=1,2
sss: SORT ARG=cn,dis
PRINT ARG=sss.1
\endplumedfile
diff --git a/src/colvar/Coordination.cpp b/src/colvar/Coordination.cpp
index 06073e1b2..6898b2eb8 100644
--- a/src/colvar/Coordination.cpp
+++ b/src/colvar/Coordination.cpp
@@ -84,7 +84,7 @@ c1: COORDINATION GROUPA=group GROUPB=group R_0=0.3
# Here's coordination within a single group:
x: COORDINATION GROUPA=group R_0=0.3
# This is just multiplying times 2 the variable x:
-c2: COMBINE ARG=x COEFFICIENTS=2
+c2: COMBINE ARG=x COEFFICIENTS=2 PERIODIC=NO
# the two variables c1 and c2 should be identical, but the calculation of c2 is twice faster
# since it runs on half of the pairs.
diff --git a/src/colvar/DRMSD.cpp b/src/colvar/DRMSD.cpp
index d89a18869..003fbc929 100644
--- a/src/colvar/DRMSD.cpp
+++ b/src/colvar/DRMSD.cpp
@@ -67,19 +67,30 @@ position. Only pairs of atoms whose distance in the reference structure is withi
0.1 and 0.8 nm are considered.
\plumedfile
-DRMSD REFERENCE=file.pdb LOWER_CUTOFF=0.1 UPPER_CUTOFF=0.8
+DRMSD REFERENCE=file1.pdb LOWER_CUTOFF=0.1 UPPER_CUTOFF=0.8
\endplumedfile
+The reference file is a PDB file that looks like this
+
+\auxfile{file1.pdb}
+ATOM 8 HT3 ALA 2 -1.480 -1.560 1.212 1.00 1.00 DIA H
+ATOM 9 CAY ALA 2 -0.096 2.144 -0.669 1.00 1.00 DIA C
+ATOM 10 HY1 ALA 2 0.871 2.385 -0.588 1.00 1.00 DIA H
+ATOM 12 HY3 ALA 2 -0.520 2.679 -1.400 1.00 1.00 DIA H
+ATOM 14 OY ALA 2 -1.139 0.931 -0.973 1.00 1.00 DIA O
+END
+\endauxfile
+
The following tells plumed to calculate a DRMSD value for a pair of molecules.
\plumedfile
-DRMSD REFERENCE=file.pdb LOWER_CUTOFF=0.1 UPPER_CUTOFF=0.8 TYPE=INTER-DRMSD
+DRMSD REFERENCE=file2.pdb LOWER_CUTOFF=0.1 UPPER_CUTOFF=0.8 TYPE=INTER-DRMSD
\endplumedfile
In the input reference file (file.pdb) the atoms in each of the two molecules are separated by a TER
command as shown below.
-\verbatim
+\auxfile{file2.pdb}
ATOM 8 HT3 ALA 2 -1.480 -1.560 1.212 1.00 1.00 DIA H
ATOM 9 CAY ALA 2 -0.096 2.144 -0.669 1.00 1.00 DIA C
ATOM 10 HY1 ALA 2 0.871 2.385 -0.588 1.00 1.00 DIA H
@@ -87,7 +98,7 @@ TER
ATOM 12 HY3 ALA 2 -0.520 2.679 -1.400 1.00 1.00 DIA H
ATOM 14 OY ALA 2 -1.139 0.931 -0.973 1.00 1.00 DIA O
END
-\endverbatim
+\endauxfile
In this example the INTER-DRMSD type ensures that the set of distances from which the final
quantity is computed involve one atom from each of the two molecules. If this is replaced
diff --git a/src/colvar/Dipole.cpp b/src/colvar/Dipole.cpp
index 763895eda..91a453ae9 100644
--- a/src/colvar/Dipole.cpp
+++ b/src/colvar/Dipole.cpp
@@ -51,7 +51,7 @@ The following tells plumed to calculate the dipole of the group of atoms contain
the atoms from 1-10 and print it every 5 steps
\plumedfile
d: DIPOLE GROUP=1-10
-PRINT FILE=output STRIDE=5 ARG=5
+PRINT FILE=output STRIDE=5 ARG=d
\endplumedfile
\attention
diff --git a/src/colvar/MultiRMSD.cpp b/src/colvar/MultiRMSD.cpp
index 490d31c84..b0ccb9418 100644
--- a/src/colvar/MultiRMSD.cpp
+++ b/src/colvar/MultiRMSD.cpp
@@ -71,7 +71,7 @@ configuration. \f$w_i\f$ is an optional weight.
The distances for each of the domains in the above sum can be calculated using the \ref DRMSD or \ref RMSD measures or
using a combination of these distance. The reference configuration is specified in a pdb file like the one below:
-\verbatim
+\auxfile{file1.pdb}
ATOM 2 O ALA 2 -0.926 -2.447 -0.497 1.00 1.00 DIA O
ATOM 4 HNT ALA 2 0.533 -0.396 1.184 1.00 1.00 DIA H
ATOM 6 HT1 ALA 2 -0.216 -2.590 1.371 1.00 1.00 DIA H
@@ -89,7 +89,7 @@ ATOM 20 HB1 ALA 2 2.670 -0.716 -2.057 1.00 1.00 DIA H
ATOM 21 HB2 ALA 2 2.556 -1.051 -0.295 1.00 1.00 DIA H
ATOM 22 HB3 ALA 2 2.070 -2.314 -1.490 1.00 1.00 DIA H
END
-\endverbatim
+\endauxfile
with the TER keyword being used to separate the various domains in you protein.
@@ -101,7 +101,7 @@ the positions of the atoms in the reference file and their instantaneous
position. The Kearsley algorithm for each of the domains.
\plumedfile
-MULTI-RMSD REFERENCE=file.pdb TYPE=MULTI-OPTIMAL
+MULTI-RMSD REFERENCE=file1.pdb TYPE=MULTI-OPTIMAL
\endplumedfile
The following tells plumed to calculate the RMSD distance between the positions of
@@ -109,7 +109,7 @@ the atoms in the domains of reference the reference structure and their instanta
positions. Here distances are calculated using the \ref DRMSD measure.
\plumedfile
-MULTI-RMSD REFERENCE=file.pdb TYPE=MULTI-DRMSD
+MULTI-RMSD REFERENCE=file2.pdb TYPE=MULTI-DRMSD
\endplumedfile
in this case it is possible to use the following DRMSD options in the pdb file using the REMARK syntax:
@@ -120,7 +120,7 @@ UPPER_CUTOFF=# only pairs of atoms further than UPPER_CUTOFF are considered in t
\endverbatim
as shown in the following example
-\verbatim
+\auxfile{file2.pdb}
REMARK NOPBC
REMARK LOWER_CUTOFF=0.1
REMARK UPPER_CUTOFF=0.8
@@ -141,7 +141,7 @@ ATOM 20 HB1 ALA 2 2.670 -0.716 -2.057 1.00 1.00 DIA H
ATOM 21 HB2 ALA 2 2.556 -1.051 -0.295 1.00 1.00 DIA H
ATOM 22 HB3 ALA 2 2.070 -2.314 -1.490 1.00 1.00 DIA H
END
-\endverbatim
+\endauxfile
*/
@@ -161,6 +161,28 @@ Just replace \ref MULTI-RMSD with \ref MULTI_RMSD
MULTI_RMSD REFERENCE=file.pdb TYPE=MULTI-DRMSD
\endplumedfile
+and remember to use a pdb file like the one below to define the reference structure
+
+\auxfile{file.pdb}
+ATOM 2 O ALA 2 -0.926 -2.447 -0.497 1.00 1.00 DIA O
+ATOM 4 HNT ALA 2 0.533 -0.396 1.184 1.00 1.00 DIA H
+ATOM 6 HT1 ALA 2 -0.216 -2.590 1.371 1.00 1.00 DIA H
+ATOM 7 HT2 ALA 2 -0.309 -1.255 2.315 1.00 1.00 DIA H
+ATOM 8 HT3 ALA 2 -1.480 -1.560 1.212 1.00 1.00 DIA H
+ATOM 9 CAY ALA 2 -0.096 2.144 -0.669 1.00 1.00 DIA C
+ATOM 10 HY1 ALA 2 0.871 2.385 -0.588 1.00 1.00 DIA H
+TER
+ATOM 12 HY3 ALA 2 -0.520 2.679 -1.400 1.00 1.00 DIA H
+ATOM 14 OY ALA 2 -1.139 0.931 -0.973 1.00 1.00 DIA O
+ATOM 16 HN ALA 2 1.713 1.021 -0.873 1.00 1.00 DIA H
+ATOM 18 HA ALA 2 0.099 -0.774 -2.218 1.00 1.00 DIA H
+ATOM 19 CB ALA 2 2.063 -1.223 -1.276 1.00 1.00 DIA C
+ATOM 20 HB1 ALA 2 2.670 -0.716 -2.057 1.00 1.00 DIA H
+ATOM 21 HB2 ALA 2 2.556 -1.051 -0.295 1.00 1.00 DIA H
+ATOM 22 HB3 ALA 2 2.070 -2.314 -1.490 1.00 1.00 DIA H
+END
+\endauxfile
+
*/
//+ENDPLUMEDOC
diff --git a/src/colvar/PCARMSD.cpp b/src/colvar/PCARMSD.cpp
index 63e40eb19..d235a5cda 100644
--- a/src/colvar/PCARMSD.cpp
+++ b/src/colvar/PCARMSD.cpp
@@ -63,6 +63,43 @@ PCARMSD AVERAGE=file.pdb EIGENVECTORS=eigenvectors.pdb
\endplumedfile
The input is taken so to be compatible with the output you get from g_covar utility of gromacs (suitably adapted to have a pdb input format).
+The reference configuration (file.pdb) will thus be in a file that looks something like this:
+
+\auxfile{file.pdb}
+TITLE Average structure
+MODEL 1
+ATOM 1 CL ALA 1 1.042 -3.070 0.946 1.00 0.00
+ATOM 5 CLP ALA 1 0.416 -2.033 0.132 1.00 0.00
+ATOM 6 OL ALA 1 0.415 -2.082 -0.976 1.00 0.00
+ATOM 7 NL ALA 1 -0.134 -1.045 0.677 1.00 0.00
+ATOM 9 CA ALA 1 -0.774 0.053 0.003 1.00 0.00
+TER
+ENDMDL
+\endauxfile
+
+while the eigenvectors will be in a pdb file (eigenvectors.pdb) that looks something like this:
+
+\auxfile{eigenvectors.pdb}
+TITLE frame t= -1.000
+MODEL 1
+ATOM 1 CL ALA 1 1.194 -2.988 0.724 1.00 0.00
+ATOM 5 CLP ALA 1 -0.996 0.042 0.144 1.00 0.00
+ATOM 6 OL ALA 1 -1.246 -0.178 -0.886 1.00 0.00
+ATOM 7 NL ALA 1 -2.296 0.272 0.934 1.00 0.00
+ATOM 9 CA ALA 1 -0.436 2.292 0.814 1.00 0.00
+TER
+ENDMDL
+TITLE frame t= 0.000
+MODEL 1
+ATOM 1 CL ALA 1 1.042 -3.070 0.946 1.00 0.00
+ATOM 5 CLP ALA 1 -0.774 0.053 0.003 1.00 0.00
+ATOM 6 OL ALA 1 -0.849 -0.166 -1.034 1.00 0.00
+ATOM 7 NL ALA 1 -2.176 0.260 0.563 1.00 0.00
+ATOM 9 CA ALA 1 0.314 1.825 0.962 1.00 0.00
+TER
+ENDMDL
+
+\endauxfile
*/
//+ENDPLUMEDOC
diff --git a/src/colvar/PathMSD.cpp b/src/colvar/PathMSD.cpp
index 790ac8ec5..d9e941b7e 100644
--- a/src/colvar/PathMSD.cpp
+++ b/src/colvar/PathMSD.cpp
@@ -62,7 +62,26 @@ note that NEIGH_STRIDE=4 NEIGH_SIZE=8 control the neighbor list parameter (optio
recommended for performance) and states that the neighbor list will be calculated every 4
steps and consider only the closest 8 member to the actual md snapshots.
-In the REFERENCE PDB file the frames must be separated either using END or ENDMDL.
+This input must be accompanied by a REFERENCE PDB file in which the positions of each of the frames are specified
+separated using either END or ENDMDL as shown below:
+
+\auxfile{file.pdb}
+ATOM 1 CL ALA 1 -3.171 0.295 2.045 1.00 1.00
+ATOM 5 CLP ALA 1 -1.819 -0.143 1.679 1.00 1.00
+ATOM 6 OL ALA 1 -1.177 -0.889 2.401 1.00 1.00
+ATOM 7 NL ALA 1 -1.313 0.341 0.529 1.00 1.00
+END
+ATOM 1 CL ALA 1 -3.175 0.365 2.024 1.00 1.00
+ATOM 5 CLP ALA 1 -1.814 -0.106 1.685 1.00 1.00
+ATOM 6 OL ALA 1 -1.201 -0.849 2.425 1.00 1.00
+ATOM 7 NL ALA 1 -1.296 0.337 0.534 1.00 1.00
+END
+ATOM 1 CL ALA 1 -2.990 0.383 2.277 1.00 1.00
+ATOM 5 CLP ALA 1 -1.664 -0.085 1.831 1.00 1.00
+ATOM 6 OL ALA 1 -0.987 -0.835 2.533 1.00 1.00
+ATOM 7 NL ALA 1 -1.227 0.364 0.646 1.00 1.00
+END
+\endauxfile
\note
The implementation of this collective variable and of \ref PROPERTYMAP
diff --git a/src/colvar/Position.cpp b/src/colvar/Position.cpp
index b06806299..120ec1019 100644
--- a/src/colvar/Position.cpp
+++ b/src/colvar/Position.cpp
@@ -61,6 +61,17 @@ p: POSITION ATOM=3
PRINT ARG=p.x,p.y,p.z
\endplumedfile
+The reference position is specified in a pdb file like the one shown below
+
+\auxfile{ref.pdb}
+ATOM 3 HT3 ALA 2 -1.480 -1.560 1.212 1.00 1.00 DIA H
+ATOM 9 CAY ALA 2 -0.096 2.144 -0.669 1.00 1.00 DIA C
+ATOM 10 HY1 ALA 2 0.871 2.385 -0.588 1.00 1.00 DIA H
+ATOM 12 HY3 ALA 2 -0.520 2.679 -1.400 1.00 1.00 DIA H
+ATOM 14 OY ALA 2 -1.139 0.931 -0.973 1.00 1.00 DIA O
+END
+\endauxfile
+
*/
//+ENDPLUMEDOC
diff --git a/src/colvar/PropertyMap.cpp b/src/colvar/PropertyMap.cpp
index a5934134e..820bff96b 100644
--- a/src/colvar/PropertyMap.cpp
+++ b/src/colvar/PropertyMap.cpp
@@ -60,7 +60,7 @@ periodic image.
\par Examples
\plumedfile
-p3: PROPERTYMAP REFERENCE=../../trajectories/path_msd/allv.pdb PROPERTY=X,Y LAMBDA=69087 NEIGH_SIZE=8 NEIGH_STRIDE=4
+p3: PROPERTYMAP REFERENCE=allv.pdb PROPERTY=X,Y LAMBDA=69087 NEIGH_SIZE=8 NEIGH_STRIDE=4
PRINT ARG=p3.X,p3.Y,p3.zzz STRIDE=1 FILE=colvar FMT=%8.4f
\endplumedfile
@@ -72,18 +72,16 @@ In this case the input line instructs plumed to look for two properties X and Y
line of the reference pdb (Note: No spaces from X and = and 1 !!!!).
e.g.
-\verbatim
+\auxfile{allv.pdb}
REMARK X=1 Y=2
ATOM 1 CL ALA 1 -3.171 0.295 2.045 1.00 1.00
ATOM 5 CLP ALA 1 -1.819 -0.143 1.679 1.00 1.00
-.......
END
REMARK X=2 Y=3
ATOM 1 CL ALA 1 -3.175 0.365 2.024 1.00 1.00
ATOM 5 CLP ALA 1 -1.814 -0.106 1.685 1.00 1.00
-....
END
-\endverbatim
+\endauxfile
\note
The implementation of this collective variable and of \ref PATHMSD
diff --git a/src/colvar/RMSD.cpp b/src/colvar/RMSD.cpp
index 8ec3f2035..572fe2f54 100644
--- a/src/colvar/RMSD.cpp
+++ b/src/colvar/RMSD.cpp
@@ -149,6 +149,17 @@ position. The Kearsley algorithm is used so this is done optimally.
RMSD REFERENCE=file.pdb TYPE=OPTIMAL
\endplumedfile
+The reference configuration is specified in a pdb file that will have a format similar to the one shown below:
+
+\auxfile{file.pdb}
+ATOM 1 CL ALA 1 -3.171 0.295 2.045 1.00 1.00
+ATOM 5 CLP ALA 1 -1.819 -0.143 1.679 1.00 1.00
+ATOM 6 OL ALA 1 -1.177 -0.889 2.401 1.00 1.00
+ATOM 7 NL ALA 1 -1.313 0.341 0.529 1.00 1.00
+ATOM 8 HL ALA 1 -1.845 0.961 -0.011 1.00 1.00
+END
+\endauxfile
+
...
*/
diff --git a/src/crystallization/MoleculeOrientation.cpp b/src/crystallization/MoleculeOrientation.cpp
index 8112b9a56..a2ed7f598 100644
--- a/src/crystallization/MoleculeOrientation.cpp
+++ b/src/crystallization/MoleculeOrientation.cpp
@@ -64,7 +64,7 @@ public:
PLUMED_REGISTER_ACTION(MoleculeOrientation,"MOLECULES")
void MoleculeOrientation::registerKeywords( Keywords& keys ) {
- VectorMultiColvar::registerKeywords( keys ); keys.use("VMEAN");
+ VectorMultiColvar::registerKeywords( keys ); keys.use("MEAN"); keys.use("VMEAN");
keys.add("numbered","MOL","The numerical indices of the atoms in the molecule. The orientation of the molecule is equal to "
"the vector connecting the first two atoms specified. If a third atom is specified its position "
"is used to specify where the molecule is. If a third atom is not present the molecule is assumed "
diff --git a/src/crystallization/Q6.cpp b/src/crystallization/Q6.cpp
index a784607b1..f9729b48a 100644
--- a/src/crystallization/Q6.cpp
+++ b/src/crystallization/Q6.cpp
@@ -156,7 +156,7 @@ are done with those of all the other atoms in the system. The final quantity is
Q6 SPECIESA=1-5 SPECIESB=1-64 D_0=1.3 R_0=0.2 LABEL=q6a
Q6 SPECIESA=6-64 SPECIESB=1-64 D_0=1.3 R_0=0.2 LABEL=q6b
-LOCAL_Q6 SPECIES=q4a,q4b SWITCH={RATIONAL D_0=1.3 R_0=0.2} MEAN LOWMEM LABEL=w4
+LOCAL_Q6 SPECIES=q6a,q6b SWITCH={RATIONAL D_0=1.3 R_0=0.2} MEAN LOWMEM LABEL=w6
PRINT ARG=w6.* FILE=colvar
\endplumedfile
diff --git a/src/dimred/ClassicalMultiDimensionalScaling.cpp b/src/dimred/ClassicalMultiDimensionalScaling.cpp
index af8ab1e62..eb982bbde 100644
--- a/src/dimred/ClassicalMultiDimensionalScaling.cpp
+++ b/src/dimred/ClassicalMultiDimensionalScaling.cpp
@@ -51,12 +51,10 @@ The following command instructs plumed to construct a classical multidimensional
The RMSD distance between atoms 1-256 have moved is used to measure the distances in the high-dimensional space.
\plumedfile
-CLASSICAL_MDS ...
- ATOMS=1-256
- METRIC=OPTIMAL-FAST
- NLOW_DIM=2
- OUTPUT_FILE=rmsd-embed
-... CLASSICAL_MDS
+data: COLLECT_FRAMES ATOMS=1-256
+mat: EUCLIDEAN_DISSIMILARITIES USE_OUTPUT_DATA_FROM=data
+mds: CLASSICAL_MDS USE_OUTPUT_DATA_FROM=mat NLOW_DIM=2
+OUTPUT_ANALYSIS_DATA_TO_COLVAR USE_OUTPUT_DATA_FROM=mds FILE=rmsd-embed
\endplumedfile
The following section is for people who are interested in how this method works in detail. A solid understanding of this material is
diff --git a/src/dimred/PCA.cpp b/src/dimred/PCA.cpp
index f8640e61b..5988a635f 100644
--- a/src/dimred/PCA.cpp
+++ b/src/dimred/PCA.cpp
@@ -63,14 +63,16 @@ The first two principal components will be output to a file called PCA-comp.pdb.
will be performed at the end of the simulation.
\plumedfile
-PCA METRIC=OPTIMAL ATOMS=1-22 STRIDE=1 NLOW_DIM=2 OFILE=PCA-comp.pdb
+ff: COLLECT_FRAMES ATOMS=1-22 STRIDE=1
+pca: PCA USE_OUTPUT_DATA_FROM=ff METRIC=OPTIMAL NLOW_DIM=2
+OUTPUT_PCA_PROJECTION USE_OUTPUT_DATA_FROM=pca FILE=PCA-comp.pdb
\endplumedfile
The following input instructs PLUMED to perform a principal component analysis in which the covariance matrix is calculated from changes in the six distances
seen in the previous lines. Notice that here the TYPE=EUCLIDEAN keyword is used to indicate that no alignment has to be done when calculating the various
elements of the covariance matrix from the input vectors. In this calculation the first two principal components will be output to a file called PCA-comp.pdb.
Trajectory frames will be collected every five steps and the PCA calculation is performed every 1000 steps. Consequently, if you run a 2000 step simulation the
-PCA analysis will be performed twice. The REWEIGHT_BIAS keyword in this input tells PLUMED that rather that ascribing a weight of one to each of the frames
+PCA analysis will be performed twice. The REWEIGHT_BIAS action in this input tells PLUMED that rather that ascribing a weight of one to each of the frames
when calculating averages and covariance matrices a reweighting should be performed based and each frames' weight in these calculations should be determined based on
the current value of the instantaneous bias (see \ref REWEIGHT_BIAS).
@@ -81,8 +83,12 @@ d3: DISTANCE ATOMS=1,4
d4: DISTANCE ATOMS=2,3
d5: DISTANCE ATOMS=2,4
d6: DISTANCE ATOMS=3,4
+rr: RESTRAINT ARG=d1 AT=0.1 KAPPA=10
+rbias: REWEIGHT_BIAS TEMP=300
-PCA ARG=d1,d2,d3,d4,d5,d6 METRIC=EUCLIDEAN STRIDE=5 RUN=1000 NLOW_DIM=2 REWEIGHT_BIAS OFILE=PCA-comp.pdb
+ff: COLLECT_FRAMES ARG=d1,d2,d3,d4,d5,d6 LOGWEIGHTS=rbias STRIDE=5
+pca: PCA USE_OUTPUT_DATA_FROM=ff METRIC=EUCLIDEAN NLOW_DIM=2
+OUTPUT_PCA_PROJECTION USE_OUTPUT_DATA_FROM=pca STRIDE=100 FILE=PCA-comp.pdb
\endplumedfile
*/
diff --git a/src/function/Custom.cpp b/src/function/Custom.cpp
index 03fc9936c..630cde788 100644
--- a/src/function/Custom.cpp
+++ b/src/function/Custom.cpp
@@ -56,7 +56,7 @@ dAC: DISTANCE ATOMS=10,15
diff: CUSTOM ARG=dAB,dAC FUNC=y-x PERIODIC=NO
# notice: the previous line could be replaced with the following
# diff: COMBINE ARG=dAB,dAC COEFFICIENTS=-1,1
-METAD ARG=diff WIDTH=0.1 HEIGHT=0.5 BIASFACTOR=10 PACE=100
+METAD ARG=diff SIGMA=0.1 HEIGHT=0.5 BIASFACTOR=10 PACE=100
\endplumedfile
(see also \ref DISTANCE, \ref COMBINE, and \ref METAD).
Notice that forces applied to diff will be correctly propagated
@@ -77,7 +77,7 @@ CUSTOM ...
LABEL=theta
ARG=d1.x,d1.y,d1.z,d2.x,d2.y,d2.z
VAR=ax,ay,az,bx,by,bz
- FUNC=acos((ax*bx+ay*by+az*bz)/sqrt((ax*ax+ay*ay+az*az)*(bx*bx+by*by+bz*bz))
+ FUNC=acos((ax*bx+ay*by+az*bz)/sqrt((ax*ax+ay*ay+az*az)*(bx*bx+by*by+bz*bz)))
PERIODIC=NO
... CUSTOM
PRINT ARG=theta
@@ -95,7 +95,7 @@ distance is larger than 0.5. You can do it with
d: DISTANCE ATOMS=10,15
m: CUSTOM ARG=d FUNC=0.5*step(0.5-x)+x*step(x-0.5) PERIODIC=NO
# check the function you are applying:
-PRINT ARG=d,n FILE=checkme
+PRINT ARG=d,m FILE=checkme
RESTRAINT ARG=d AT=0.5 KAPPA=10.0
\endplumedfile
(see also \ref DISTANCE, \ref PRINT, and \ref RESTRAINT)
@@ -197,7 +197,7 @@ Just replace \ref CUSTOM with \ref MATHEVAL.
d: DISTANCE ATOMS=10,15
m: MATHEVAL ARG=d FUNC=0.5*step(0.5-x)+x*step(x-0.5) PERIODIC=NO
# check the function you are applying:
-PRINT ARG=d,n FILE=checkme
+PRINT ARG=d,m FILE=checkme
RESTRAINT ARG=d AT=0.5 KAPPA=10.0
\endplumedfile
(see also \ref DISTANCE, \ref PRINT, and \ref RESTRAINT)
diff --git a/src/function/FuncPathMSD.cpp b/src/function/FuncPathMSD.cpp
index 5935ee079..e1ed3088e 100644
--- a/src/function/FuncPathMSD.cpp
+++ b/src/function/FuncPathMSD.cpp
@@ -57,7 +57,41 @@ p1: FUNCPATHMSD ARG=t1,t2,t3 LAMBDA=500.0
PRINT ARG=t1,t2,t3,p1.s,p1.z STRIDE=1 FILE=colvar FMT=%8.4f
\endplumedfile
-In this second example is shown how to define a PATH in the \ref CONTACTMAP space:
+For this input you would then define the position of the reference coordinates in three separate pdb files. The contents of the
+file frame_1.pdb are shown below:
+
+\auxfile{frame_1.pdb}
+ATOM 1 CL ALA 1 -3.171 0.295 2.045 1.00 1.00
+ATOM 5 CLP ALA 1 -1.819 -0.143 1.679 1.00 1.00
+ATOM 6 OL ALA 1 -1.177 -0.889 2.401 1.00 1.00
+ATOM 7 NL ALA 1 -1.313 0.341 0.529 1.00 1.00
+ATOM 8 HL ALA 1 -1.845 0.961 -0.011 1.00 1.00
+END
+\endauxfile
+
+This is then frame.21.pdb:
+
+\auxfile{frame_21.pdb}
+ATOM 1 CL ALA 1 -3.089 1.850 1.546 1.00 1.00
+ATOM 5 CLP ALA 1 -1.667 1.457 1.629 1.00 1.00
+ATOM 6 OL ALA 1 -0.974 1.868 2.533 1.00 1.00
+ATOM 7 NL ALA 1 -1.204 0.683 0.642 1.00 1.00
+ATOM 8 HL ALA 1 -1.844 0.360 -0.021 1.00 1.00
+END
+\endauxfile
+
+and finally this is frame_42.pdb:
+
+\auxfile{frame_42.pdb}
+ATOM 1 CL ALA 1 -3.257 1.605 1.105 1.00 1.00
+ATOM 5 CLP ALA 1 -1.941 1.459 0.447 1.00 1.00
+ATOM 6 OL ALA 1 -1.481 2.369 -0.223 1.00 1.00
+ATOM 7 NL ALA 1 -1.303 0.291 0.647 1.00 1.00
+ATOM 8 HL ALA 1 -1.743 -0.379 1.229 1.00 1.00
+END
+\endauxfile
+
+This second example shows how to define a PATH in \ref CONTACTMAP space:
\plumedfile
CONTACTMAP ...
@@ -94,7 +128,7 @@ p1: FUNCPATHMSD ARG=c1,c2,c3 LAMBDA=500.0
PRINT ARG=c1,c2,c3,p1.s,p1.z STRIDE=1 FILE=colvar FMT=%8.4f
\endplumedfile
-In this third example is shown how to define a PATH in the \ref PIV space:
+This third example shows how to define a PATH in \ref PIV space:
\plumedfile
PIV ...
diff --git a/src/function/Target.cpp b/src/function/Target.cpp
index 637330459..ee87a44a2 100644
--- a/src/function/Target.cpp
+++ b/src/function/Target.cpp
@@ -86,13 +86,13 @@ The contents of the file containing the reference structure (reference.pdb) is s
labels of the CVs that are being used to define the position of the reference configuration in this file together with the values that these
quantities take in the reference configuration.
-\verbatim
+\auxfile{reference.pdb}
DESCRIPTION: a reference point.
REMARK WEIGHT=1.0
REMARK ARG=d1,d2
REMARK d1=1.0 d2=1.0
END
-\endverbatim
+\endauxfile
*/
//+ENDPLUMEDOC
diff --git a/src/generic/DumpDerivatives.cpp b/src/generic/DumpDerivatives.cpp
index 153f76f60..a2ec2e6ad 100644
--- a/src/generic/DumpDerivatives.cpp
+++ b/src/generic/DumpDerivatives.cpp
@@ -44,8 +44,8 @@ can be done by outputting the derivatives calculated analytically and numericall
The following input instructs plumed to write a file called deriv that contains both the
analytical and numerical derivatives of the distance between atoms 1 and 2.
\plumedfile
-DISTANCE ATOM=1,2 LABEL=distance
-DISTANCE ATOM=1,2 LABEL=distanceN NUMERICAL_DERIVATIVES
+DISTANCE ATOMS=1,2 LABEL=distance
+DISTANCE ATOMS=1,2 LABEL=distanceN NUMERICAL_DERIVATIVES
DUMPDERIVATIVES ARG=distance,distanceN STRIDE=1 FILE=deriv
\endplumedfile
diff --git a/src/generic/DumpForces.cpp b/src/generic/DumpForces.cpp
index 33ec80b80..00b490b1e 100644
--- a/src/generic/DumpForces.cpp
+++ b/src/generic/DumpForces.cpp
@@ -45,7 +45,7 @@ by specifying more than one argument. You can control the buffering of output us
The following input instructs plumed to write a file called forces that contains
the force acting on the distance between atoms 1 and 2.
\plumedfile
-DISTANCE ATOM=1,2 LABEL=distance
+DISTANCE ATOMS=1,2 LABEL=distance
DUMPFORCES ARG=distance STRIDE=1 FILE=forces
\endplumedfile
diff --git a/src/generic/DumpMassCharge.cpp b/src/generic/DumpMassCharge.cpp
index a3721dfb1..0f60f682c 100644
--- a/src/generic/DumpMassCharge.cpp
+++ b/src/generic/DumpMassCharge.cpp
@@ -52,7 +52,7 @@ file that you use during an MD simulations:
\plumedfile
c1: COM ATOMS=1-10
c2: COM ATOMS=11-20
-PRINT ARG=c1,c2 FILE=colvar STRIDE=100
+DUMPATOMS ATOMS=c1,c2 FILE=coms.xyz STRIDE=100
DUMPMASSCHARGE FILE=mcfile
\endplumedfile
diff --git a/src/generic/FitToTemplate.cpp b/src/generic/FitToTemplate.cpp
index fbb275c94..9ece91d98 100644
--- a/src/generic/FitToTemplate.cpp
+++ b/src/generic/FitToTemplate.cpp
@@ -120,15 +120,28 @@ FIT_TO_TEMPLATE STRIDE=1 REFERENCE=ref.pdb TYPE=OPTIMAL
DUMPATOMS FILE=dump-after.xyz ATOMS=1-20
\endplumedfile
+In both these cases the reference structure should be provided in a reference pdb file such as the one below:
+
+\auxfile{ref.pdb}
+ATOM 8 HT3 ALA 2 -1.480 -1.560 1.212 1.00 1.00 DIA H
+ATOM 9 CAY ALA 2 -0.096 2.144 -0.669 1.00 1.00 DIA C
+ATOM 10 HY1 ALA 2 0.871 2.385 -0.588 1.00 1.00 DIA H
+ATOM 12 HY3 ALA 2 -0.520 2.679 -1.400 1.00 1.00 DIA H
+ATOM 14 OY ALA 2 -1.139 0.931 -0.973 1.00 1.00 DIA O
+END
+\endauxfile
+
In the following example you see two completely equivalent way
to restrain an atom close to a position that is defined in the reference
-frame of an aligned molecule. It could be for instance the center of mass
-of a ligand with respect to a protein
+frame of an aligned molecule. You could for instance use this command to calculate the
+position of the center of mass of a ligand after having aligned the atoms to the reference
+frame of the protein that is determined by aligning the atoms in the protein to the coordinates
+provided in the file ref.pdb
\plumedfile
# center of the ligand:
center: CENTER ATOMS=100-110
-FIT_TO_TEMPLATE REFERENCE=protein.pdb TYPE=OPTIMAL
+FIT_TO_TEMPLATE REFERENCE=ref.pdb TYPE=OPTIMAL
# place a fixed atom in the protein reference coordinates:
fix: FIXEDATOM AT=1.0,1.1,1.0
@@ -140,7 +153,7 @@ d: DISTANCE ATOMS=center,fix
RESTRAINT ARG=d AT=0.0 KAPPA=100.0
\endplumedfile
-Notice that you could have obtained an (almost) identical result adding a fictitious
+Notice that you could have obtained an (almost) identical result by adding a fictitious
atom to `ref.pdb` with the serial number corresponding to the atom labelled `center` (there is no automatic way
to get it, but in this example it should be the number of atoms of the system plus one),
and properly setting the weights for alignment and displacement in \ref RMSD.
diff --git a/src/generic/Group.cpp b/src/generic/Group.cpp
index 3871d521b..5df1ca654 100644
--- a/src/generic/Group.cpp
+++ b/src/generic/Group.cpp
@@ -94,10 +94,21 @@ PRINT ARG=c FILE=colvar
\endplumedfile
The `groups.dat` file could be very long and include lists of thousand atoms without cluttering the main plumed.dat file.
-A GROMACS index file can also be imported
+A GROMACS index file such as the one shown below:
+
+\auxfile{index.ndx}
+[ Protein ]
+1 3 5 7 9
+2 4 6 8 10
+[ Group2 ]
+30 31 32 33 34 35 36 37 38 39 40
+5
+\endauxfile
+
+can also be imported by using the GROUP keyword as shown below
\plumedfile
-# import group named 'protein' from file index.ndx
-pro: GROUP NDX_FILE=index.ndx NDX_GROUP=protein
+# import group named 'Protein' from file index.ndx
+pro: GROUP NDX_FILE=index.ndx NDX_GROUP=Protein
# dump all the atoms of the protein on a trajectory file
DUMPATOMS ATOMS=pro FILE=traj.gro
\endplumedfile
diff --git a/src/generic/Include.cpp b/src/generic/Include.cpp
index 5bdc276a0..c5844a0fa 100644
--- a/src/generic/Include.cpp
+++ b/src/generic/Include.cpp
@@ -122,11 +122,11 @@ This is true also for files opened by INCLUDE!
As an example, the same result of the inputs above could have been obtained using
`plumed.dat`:
-\plumedfile
+\plumedmultireplicafile{2}
# this is plumed.dat
t: TORSION ATOMS=1,2,3,4
INCLUDE FILE=other.inc
-\endplumedfile
+\endplumedmultireplicafile
Then `other.0.inc`:
\plumedincludefile
# this is other.0.inc
diff --git a/src/generic/Read.cpp b/src/generic/Read.cpp
index 3166e24e0..559074688 100644
--- a/src/generic/Read.cpp
+++ b/src/generic/Read.cpp
@@ -59,6 +59,19 @@ rphi2: READ FILE=input_colvar.data VALUES=phi2
PRINT ARG=rphi1,rphi2 STRIDE=500 FILE=output_colvar.data
\endplumedfile
+The file input_colvar.data is just a normal colvar file as shown below
+
+\auxfile{input_colvar.data}
+#! FIELDS time phi psi metad.bias metad.rbias metad.rct
+#! SET min_phi -pi
+#! SET max_phi pi
+#! SET min_psi -pi
+#! SET max_psi pi
+ 0.000000 -1.2379 0.8942 0.0000 0.0000 0.0000
+ 1.000000 -1.4839 1.0482 0.0000 0.0000 0.0089
+ 2.000000 -1.3243 0.6055 0.0753 0.0664 0.0184
+\endauxfile
+
*/
//+ENDPLUMEDOC
diff --git a/src/generic/ResetCell.cpp b/src/generic/ResetCell.cpp
index 9478e8601..b08d9c223 100644
--- a/src/generic/ResetCell.cpp
+++ b/src/generic/ResetCell.cpp
@@ -79,6 +79,16 @@ RESET_CELL TYPE=TRIANGULAR
DUMPATOMS FILE=dump-reset.xyz ATOMS=1-20
\endplumedfile
+The reference file for the FIT_TO_TEMPLATE is just a normal pdb file with the format shown below:
+
+\auxfile{ref.pdb}
+ATOM 8 HT3 ALA 2 -1.480 -1.560 1.212 1.00 1.00 DIA H
+ATOM 9 CAY ALA 2 -0.096 2.144 -0.669 1.00 1.00 DIA C
+ATOM 10 HY1 ALA 2 0.871 2.385 -0.588 1.00 1.00 DIA H
+ATOM 12 HY3 ALA 2 -0.520 2.679 -1.400 1.00 1.00 DIA H
+ATOM 14 OY ALA 2 -1.139 0.931 -0.973 1.00 1.00 DIA O
+END
+\endauxfile
*/
//+ENDPLUMEDOC
diff --git a/src/gridtools/DumpGrid.cpp b/src/gridtools/DumpGrid.cpp
index 1de9a9b63..26cd47a74 100644
--- a/src/gridtools/DumpGrid.cpp
+++ b/src/gridtools/DumpGrid.cpp
@@ -130,7 +130,6 @@ HISTOGRAM ...
GRID_MAX=3.14,3.14
GRID_BIN=200,200
BANDWIDTH=0.05,0.05
- GRID_WFILE=histo
LABEL=hh
... HISTOGRAM
diff --git a/src/gridtools/FindContour.cpp b/src/gridtools/FindContour.cpp
index 97e68adb8..ffde85fdf 100644
--- a/src/gridtools/FindContour.cpp
+++ b/src/gridtools/FindContour.cpp
@@ -74,16 +74,15 @@ FCCUBIC ...
ALPHA=27 PHI=0.0 THETA=-1.5708 PSI=-2.35619 LABEL=fcc
... FCCUBIC
-tfcc: MTRANSFORM_MORE DATA=fcc SWITCH={SMAP R_0=0.5 A=8 B=8}
+tfcc: MTRANSFORM_MORE DATA=fcc LOWMEM SWITCH={SMAP R_0=0.5 A=8 B=8}
center: CENTER_OF_MULTICOLVAR DATA=tfcc
-MULTICOLVARDENS ...
- DATA=tfcc ORIGIN=center DIR=xyz LABEL=dens
- NBINS=80,80,80 BANDWIDTH=1.0,1.0,1.0 STRIDE=25
- LABEL=dens STRIDE=1 CLEAR=1
-... MULTICOLVARDENS
+dens: MULTICOLVARDENS ...
+ DATA=tfcc ORIGIN=center DIR=xyz
+ NBINS=80,80,80 BANDWIDTH=1.0,1.0,1.0 STRIDE=1 CLEAR=1
+...
-FIND_CONTOUR GRID=dens CONTOUR=0.5 FILE=mycontour.dat
+FIND_CONTOUR GRID=dens CONTOUR=0.5 FILE=mycontour.xyz
\endplumedfile
*/
diff --git a/src/gridtools/FindSphericalContour.cpp b/src/gridtools/FindSphericalContour.cpp
index 018c11dc2..ade04ae7f 100644
--- a/src/gridtools/FindSphericalContour.cpp
+++ b/src/gridtools/FindSphericalContour.cpp
@@ -83,13 +83,13 @@ the droplet from the surrounding gas. The value of the phase field on this isoc
\plumedfile
# Calculate coordination numbers
-c1: COORDINATIONNUMBER SPECIES=1-512 SWITCH={EXP D_0=4.0 R_0=0.5 D_MAX=6.0}
+c1: COORDINATIONNUMBER SPECIES=1-512 SWITCH={EXP D_0=4.0 R_0=0.5 D_MAX=6.0}
# Select coordination numbers that are more than 2.0
cf: MFILTER_MORE DATA=c1 SWITCH={RATIONAL D_0=2.0 R_0=0.1} LOWMEM
# Build a contact matrix
mat: CONTACT_MATRIX ATOMS=cf SWITCH={EXP D_0=4.0 R_0=0.5 D_MAX=6.0}
# Find largest cluster
-dfs: DFSCLUSTERING MATRIX=mat
+dfs: DFSCLUSTERING MATRIX=mat LOWMEM
clust1: CLUSTER_PROPERTIES CLUSTERS=dfs CLUSTER=1
# Find center of largest cluster
trans1: MTRANSFORM_MORE DATA=clust1 SWITCH={RATIONAL D_0=2.0 R_0=0.1} LOWMEM
@@ -97,7 +97,9 @@ cent: CENTER_OF_MULTICOLVAR DATA=trans1
# Calculate the phase field of the coordination
dens: MULTICOLVARDENS DATA=trans1 ORIGIN=cent DIR=xyz NBINS=30,30,30 BANDWIDTH=2.0,2.0,2.0
# Find the isocontour around the nucleus
-FIND_SPHERICAL_CONTOUR GRID=dens CONTOUR=0.85 INNER_RADIUS=10.0 OUTER_RADIUS=40.0 FILE=mysurface.xyz UNITS=A PRECISION=4 NPOINTS=100
+sc: FIND_SPHERICAL_CONTOUR GRID=dens CONTOUR=0.85 INNER_RADIUS=10.0 OUTER_RADIUS=40.0 NPOINTS=100
+# And print the grid to a file
+GRID_TO_XYZ GRID=sc FILE=mysurface.xyz UNITS=A
\endplumedfile
*/
diff --git a/src/mapping/AdaptivePath.cpp b/src/mapping/AdaptivePath.cpp
index f140c414f..85be6cca6 100644
--- a/src/mapping/AdaptivePath.cpp
+++ b/src/mapping/AdaptivePath.cpp
@@ -59,19 +59,28 @@ MD based on the data accumulated during the preceding 50 time steps.
\plumedfile
d1: DISTANCE ATOMS=1,2 COMPONENTS
-pp: ADAPTIVE_PATH TYPE=EUCLIDEAN FIXED=5,15 UPDATE=50 WFILE=out-path.pdb WSTRIDE=50 REFERENCE=mypath.pdb
+pp: ADAPTIVE_PATH TYPE=EUCLIDEAN FIXED=2,5 UPDATE=50 WFILE=out-path.pdb WSTRIDE=50 REFERENCE=mypath.pdb
PRINT ARG=d1.x,d1.y,pp.* FILE=colvar
\endplumedfile
In the case above the distance between frames is calculated based on the \f$x\f$ and \f$y\f$ components of the vector connecting
atoms 1 and 2. As such an extract from the input reference path (mypath.pdb) would look as follows:
-\verbatim
+\auxfile{mypath.pdb}
REMARK ARG=d1.x,d1.y d1.x=1.12 d1.y=-.60
END
REMARK ARG=d1.x,d1.y d1.x=.99 d1.y=-.45
END
-\endverbatim
+REMARK ARG=d1.x,d1.y d1.x=.86 d1.y=-.30
+END
+REMARK ARG=d1.x,d1.y d1.x=.73 d1.y=-.15
+END
+REMARK ARG=d1.x,d1.y d1.x=.60 d1.y=0
+END
+REMARK ARG=d1.x,d1.y d1.x=.47 d1.y=.15
+END
+
+\endauxfile
Notice that one can also use RMSD frames in place of arguments like those above.
diff --git a/src/mapping/PCAVars.cpp b/src/mapping/PCAVars.cpp
index 224dfb749..3f296100e 100644
--- a/src/mapping/PCAVars.cpp
+++ b/src/mapping/PCAVars.cpp
@@ -86,7 +86,8 @@ the matrix \f$A\f$ above. These directions can be specified by specifying a sec
be constructed by calculating the displacement of this second configuration from the reference configuration. A pdb input prepared
in this way would look as follows:
-\verbatim
+\auxfile{reference.pdb}
+REMARK TYPE=OPTIMAL
ATOM 2 CH3 ACE 1 12.932 -14.718 -6.016 1.00 1.00
ATOM 5 C ACE 1 21.312 -9.928 -5.946 1.00 1.00
ATOM 9 CA ALA 2 19.462 -11.088 -8.986 1.00 1.00
@@ -95,6 +96,7 @@ ATOM 15 C ALA 2 19.422 7.978 -14.536 1.00 1.00
ATOM 20 HH31 NME 3 20.122 -9.928 -17.746 1.00 1.00
ATOM 21 HH32 NME 3 18.572 -13.148 -16.346 1.00 1.00
END
+REMARK TYPE=OPTIMAL
ATOM 2 CH3 ACE 1 13.932 -14.718 -6.016 1.00 1.00
ATOM 5 C ACE 1 20.312 -9.928 -5.946 1.00 1.00
ATOM 9 CA ALA 2 18.462 -11.088 -8.986 1.00 1.00
@@ -103,7 +105,7 @@ ATOM 15 C ALA 2 19.422 7.978 -12.536 1.00 1.00
ATOM 20 HH31 NME 3 20.122 -9.928 -17.746 1.00 1.00
ATOM 21 HH32 NME 3 18.572 -13.148 -16.346 1.00 1.00
END
-\endverbatim
+\endauxfile
Alternatively, the second configuration can specify the components of \f$A\f$ explicitly. In this case you need to include the
keyword TYPE=DIRECTION in the remarks to the pdb as shown below.
diff --git a/src/mapping/Path.cpp b/src/mapping/Path.cpp
index 1a4c3cb9f..56288018c 100644
--- a/src/mapping/Path.cpp
+++ b/src/mapping/Path.cpp
@@ -70,14 +70,33 @@ The values of \f$s\f$ and \f$z\f$ can then be referenced using the gspath and gz
\par Examples
In the example below the path is defined using RMSD distance from frames.
-The reference frames in the path are defined in the pdb file. In this frame
-each configuration in the path is separated by a line containing just the word END.
\plumedfile
p1: PATH REFERENCE=file.pdb TYPE=OPTIMAL LAMBDA=500.0
-PRINT ARG=p1.sss,p1.zzz STRIDE=1 FILE=colvar FMT=%8.4f
+PRINT ARG=p1.spath,p1.zpath STRIDE=1 FILE=colvar FMT=%8.4f
\endplumedfile
+The reference frames in the path are defined in the pdb file shown below. In this frame
+each configuration in the path is separated by a line containing just the word END.
+
+\auxfile{file.pdb}
+ATOM 1 CL ALA 1 -3.171 0.295 2.045 1.00 1.00
+ATOM 5 CLP ALA 1 -1.819 -0.143 1.679 1.00 1.00
+ATOM 6 OL ALA 1 -1.177 -0.889 2.401 1.00 1.00
+ATOM 7 NL ALA 1 -1.313 0.341 0.529 1.00 1.00
+END
+ATOM 1 CL ALA 1 -3.175 0.365 2.024 1.00 1.00
+ATOM 5 CLP ALA 1 -1.814 -0.106 1.685 1.00 1.00
+ATOM 6 OL ALA 1 -1.201 -0.849 2.425 1.00 1.00
+ATOM 7 NL ALA 1 -1.296 0.337 0.534 1.00 1.00
+END
+ATOM 1 CL ALA 1 -2.990 0.383 2.277 1.00 1.00
+ATOM 5 CLP ALA 1 -1.664 -0.085 1.831 1.00 1.00
+ATOM 6 OL ALA 1 -0.987 -0.835 2.533 1.00 1.00
+ATOM 7 NL ALA 1 -1.227 0.364 0.646 1.00 1.00
+END
+\endauxfile
+
In the example below the path is defined using the values of two torsional angles (t1 and t2).
In addition, the \f$s\f$ and \f$z\f$ are calculated using the geometric expressions described
above rather than the algebraic expressions that are used by default.
@@ -93,53 +112,18 @@ Notice that the LAMBDA parameter is not required here as we are not calculating
using the algebraic formulae defined earlier. The positions of the frames in the path are defined
in the file epath.pdb. An extract from this file looks as shown below.
-\verbatim
+\auxfile{epath.pdb}
REMARK ARG=t1,t2 t1=-4.25053 t2=3.88053
END
REMARK ARG=t1,t2 t1=-4.11 t2=3.75
END
REMARK ARG=t1,t2 t1=-3.96947 t2=3.61947
END
-\endverbatim
+\endauxfile
The remarks in this pdb file tell PLUMED the labels that are being used to define the position in the
high dimensional space and the values that these arguments have at each point on the path.
-The following input instructs PLUMED to calculate the values of the path collective variables. The frames that make up this
-path are defined in the file all.pdb and all distances are measured using the OPTIMAL metric that is discussed in the manual
-page on \ref RMSD.
-
-\plumedfile
-p2: PATH REFERENCE=all.pdb LAMBDA=69087
-PRINT ARG=p2.spath,p2.zpath STRIDE=1 FILE=colvar
-\endplumedfile
-
-If you wish to use collective variable values in the definition of your path you would use an input file with something like this:
-
-\plumedfile
-d1: DISTANCE ATOMS=1,2
-d2: DISTANCE ATOMS=3,4a
-p2: PATH REFERENCE=mypath.pdb LAMBDA=2 TYPE=EUCLIDEAN
-PRINT ARG=p2.spath,p2.zpath STRIDE=1 FILE=colvar
-\endplumedfile
-
-The corresponding pdb file containing the definitions of the frames in the path would then look like this:
-
-\verbatim
-DESCRIPTION: a defintiion of a PATH
-REMARK TYPE=EUCLIDEAN
-REMARK ARG=d1,d2
-REMARK d1=1.0 d2=1.0
-END
-REMARK TYPE=EUCLIDEAN
-REMARK ARG=d1,d2
-REMARK d1=2.0 d2=2.0
-END
-\endverbatim
-
-For each frame in the path you must specify the arguments that should be used to calculate the distance between the instantaneous configuration
-of the system and the reference configurations together with the values that these arguments take in each of the reference configurations.
-
*/
//+ENDPLUMEDOC
diff --git a/src/mapping/PropertyMap.cpp b/src/mapping/PropertyMap.cpp
index ac13aad4a..0b8e2b87a 100644
--- a/src/mapping/PropertyMap.cpp
+++ b/src/mapping/PropertyMap.cpp
@@ -55,7 +55,7 @@ PRINT ARG=p2.X,p2.Y,p2.zpath STRIDE=1 FILE=colvar
The additional input file for this calculation, which contains the reference frames and the values of X and Y at these reference
points has the following format.
-\verbatim
+\auxfile{allv.pdb}
REMARK X=1 Y=2
ATOM 1 CL ALA 1 -3.171 0.295 2.045 1.00 1.00
ATOM 5 CLP ALA 1 -1.819 -0.143 1.679 1.00 1.00
@@ -87,7 +87,7 @@ ATOM 17 NR ALA 1 1.380 0.537 1.968 1.00 1.00
ATOM 18 HR ALA 1 0.764 -0.060 2.461 1.00 1.00
ATOM 19 CR ALA 1 2.431 1.195 2.683 1.00 1.00
END
-\endverbatim
+\endauxfile
*/
//+ENDPLUMEDOC
diff --git a/src/multicolvar/Bridge.cpp b/src/multicolvar/Bridge.cpp
index e78584427..2aca9dd88 100644
--- a/src/multicolvar/Bridge.cpp
+++ b/src/multicolvar/Bridge.cpp
@@ -52,8 +52,8 @@ that are bridging between atoms 1-10 and atoms 11-20 and to print the value
to a file
\plumedfile
-BRIDGE BRIDGING_ATOMS=100-200 GROUPA=1-10 GROUPB=11-20 LABEL=w1
-PRINT ARG=a1.mean FILE=colvar
+w1: BRIDGE BRIDGING_ATOMS=100-200 GROUPA=1-10 GROUPB=11-20 SWITCH={RATIONAL R_0=0.2}
+PRINT ARG=w1 FILE=colvar
\endplumedfile
*/
diff --git a/src/multicolvar/CenterOfMultiColvar.cpp b/src/multicolvar/CenterOfMultiColvar.cpp
index 5917e8006..fe28d03f5 100644
--- a/src/multicolvar/CenterOfMultiColvar.cpp
+++ b/src/multicolvar/CenterOfMultiColvar.cpp
@@ -56,7 +56,7 @@ numbers should have a high weight in the weighted average you are using to calcu
You can thus calculate the position of the droplet using an input like the one shown below:
\plumedfile
-c1: COORDINATIONNUMBER SPECIES=1-512 SWITCH={EXP D_0=4.0 R_0=0.5}
+c1: COORDINATIONNUMBER LOWMEM SPECIES=1-512 SWITCH={EXP D_0=4.0 R_0=0.5}
cc: CENTER_OF_MULTICOLVAR DATA=c1
\endplumedfile
diff --git a/src/multicolvar/Density.cpp b/src/multicolvar/Density.cpp
index f45deadec..e8b9755df 100644
--- a/src/multicolvar/Density.cpp
+++ b/src/multicolvar/Density.cpp
@@ -42,7 +42,7 @@ The following example calculates the number of atoms in one half of the simulati
\plumedfile
DENSITY SPECIES=1-100 LABEL=d
-AROUND ARG=d XLOWER=0.0 XUPPER=0.5 LABEL=d1
+AROUND ATOM=101 DATA=d SIGMA=0.1 XLOWER=0.0 XUPPER=0.5 LABEL=d1
PRINT ARG=d1.* FILE=colvar1 FMT=%8.4f
\endplumedfile
diff --git a/src/multicolvar/DihedralCorrelation.cpp b/src/multicolvar/DihedralCorrelation.cpp
index 65dd6358a..e5cc72888 100644
--- a/src/multicolvar/DihedralCorrelation.cpp
+++ b/src/multicolvar/DihedralCorrelation.cpp
@@ -67,11 +67,11 @@ about the topology of the protein molecule. This means that you can specify tor
\plumedfile
MOLINFO MOLTYPE=protein STRUCTURE=myprotein.pdb
-DIHCOR ...
+dih: DIHCOR ...
ATOMS1=@phi-3,@psi-3
ATOMS2=@psi-3,@phi-4
-ATOMS4=@phi-4,@psi-4
-... DIHCOR
+ATOMS3=@phi-4,@psi-4
+...
PRINT ARG=dih FILE=colvar STRIDE=10
\endplumedfile
diff --git a/src/multicolvar/Distances.cpp b/src/multicolvar/Distances.cpp
index 6a931c118..562360947 100644
--- a/src/multicolvar/Distances.cpp
+++ b/src/multicolvar/Distances.cpp
@@ -43,7 +43,7 @@ Calculate the distances between one or many pairs of atoms. You can then calcul
The following input tells plumed to calculate the distances between atoms 3 and 5 and between atoms 1 and 2 and to
print the minimum for these two distances.
\plumedfile
-DISTANCES ATOMS1=3,5 ATOMS2=1,2 MIN={BETA=0.1} LABEL=d1
+d1: DISTANCES ATOMS1=3,5 ATOMS2=1,2 MIN={BETA=0.1}
PRINT ARG=d1.min
\endplumedfile
(See also \ref PRINT).
@@ -52,15 +52,15 @@ The following input tells plumed to calculate the distances between atoms 3 and
and then to calculate the number of these distances that are less than 0.1 nm. The number of distances
less than 0.1nm is then printed to a file.
\plumedfile
-DISTANCES ATOMS1=3,5 ATOMS2=1,2 LABEL=d1 LESS_THAN={RATIONAL R_0=0.1}
-PRINT ARG=d1.lt0.1
+d1: DISTANCES ATOMS1=3,5 ATOMS2=1,2 LESS_THAN={RATIONAL R_0=0.1}
+PRINT ARG=d1.lessthan
\endplumedfile
(See also \ref PRINT \ref switchingfunction).
The following input tells plumed to calculate all the distances between atoms 1, 2 and 3 (i.e. the distances between atoms
1 and 2, atoms 1 and 3 and atoms 2 and 3). The average of these distances is then calculated.
\plumedfile
-DISTANCES GROUP=1-3 MEAN LABEL=d1
+d1: DISTANCES GROUP=1-3 MEAN
PRINT ARG=d1.mean
\endplumedfile
(See also \ref PRINT)
@@ -69,8 +69,8 @@ The following input tells plumed to calculate all the distances between the atom
In other words the distances between atoms 1 and 2 and the distance between atoms 1 and 3. The number of distances
more than 0.1 is then printed to a file.
\plumedfile
-DISTANCES GROUPA=1 GROUPB=2,3 MORE_THAN={RATIONAL R_0=0.1}
-PRINT ARG=d1.gt0.1
+d1: DISTANCES GROUPA=1 GROUPB=2,3 MORE_THAN={RATIONAL R_0=0.1}
+PRINT ARG=d1.morethan
\endplumedfile
(See also \ref PRINT \ref switchingfunction)
@@ -103,13 +103,13 @@ can calculate the number of distances less than 1.0, the minimum distance, the n
2.0 and the number of distances between 1.0 and 2.0 by using the following command:
\plumedfile
-DISTANCES ...
+d1: DISTANCES ...
GROUPA=1-10 GROUPB=11-20
LESS_THAN={RATIONAL R_0=1.0}
MORE_THAN={RATIONAL R_0=2.0}
BETWEEN={GAUSSIAN LOWER=1.0 UPPER=2.0}
MIN={BETA=500.}
-... DISTANCES
+...
PRINT ARG=d1.lessthan,d1.morethan,d1.between,d1.min FILE=colvar STRIDE=10
\endplumedfile
(see \ref DISTANCES and \ref PRINT)
diff --git a/src/multicolvar/FilterMoreThan.cpp b/src/multicolvar/FilterMoreThan.cpp
index 958ff5168..cf324540a 100644
--- a/src/multicolvar/FilterMoreThan.cpp
+++ b/src/multicolvar/FilterMoreThan.cpp
@@ -116,7 +116,7 @@ to a second coordination number calculation. This second coordination number th
two-coordinated atoms that each of the two-coordinated atoms is bound to.
\plumedfile
-1: COORDINATIONNUMBER SPECIES=1-150 SWITCH={EXP D_0=4.0 R_0=0.5 D_MAX=6.0}
+c1: COORDINATIONNUMBER SPECIES=1-150 SWITCH={EXP D_0=4.0 R_0=0.5 D_MAX=6.0}
cf: MFILTER_MORE DATA=c1 SWITCH={RATIONAL D_0=2.0 R_0=0.1} LOWMEM
c2: COORDINATIONNUMBER SPECIES=cf SWITCH={EXP D_0=4.0 R_0=0.5 D_MAX=6.0} MORE_THAN={RATIONAL D_0=2.0 R_0=0.1}
\endplumedfile
diff --git a/src/multicolvar/InPlaneDistances.cpp b/src/multicolvar/InPlaneDistances.cpp
index 197c24b78..d98b315a3 100644
--- a/src/multicolvar/InPlaneDistances.cpp
+++ b/src/multicolvar/InPlaneDistances.cpp
@@ -92,11 +92,10 @@ InPlaneDistances::InPlaneDistances(const ActionOptions&ao):
readThreeGroups("GROUP","VECTORSTART","VECTOREND",false,false,all_atoms);
setupMultiColvarBase( all_atoms );
+ // Setup the multicolvar base
+ setupMultiColvarBase( all_atoms ); readVesselKeywords();
// Check atoms are OK
if( getFullNumberOfTasks()!=getNumberOfAtoms()-2 ) error("you should specify one atom for VECTORSTART and one atom for VECTOREND only");
-
- // Setup the multicolvar base
- setupMultiColvarBase( all_atoms ); readVesselKeywords();
// And check everything has been read in correctly
checkRead();
diff --git a/src/multicolvar/LocalAverage.cpp b/src/multicolvar/LocalAverage.cpp
index db52c55ba..aceadee9d 100644
--- a/src/multicolvar/LocalAverage.cpp
+++ b/src/multicolvar/LocalAverage.cpp
@@ -61,7 +61,7 @@ spherical regions. The number of averaged coordination numbers that are greater
\plumedfile
COORDINATIONNUMBER SPECIES=1-64 D_0=1.3 R_0=0.2 LABEL=d1
-LOCAL_AVERAGE ARG=d1 SWITCH={RATIONAL D_0=1.3 R_0=0.2} MORE_THAN={RATIONAL R_0=4} LABEL=la
+LOCAL_AVERAGE SPECIES=d1 SWITCH={RATIONAL D_0=1.3 R_0=0.2} MORE_THAN={RATIONAL R_0=4} LABEL=la
PRINT ARG=la.* FILE=colvar
\endplumedfile
@@ -71,7 +71,7 @@ quantities that were used in the paper by Lechner and Dellago \cite dellago-q6
\plumedfile
Q4 SPECIES=1-64 SWITCH={RATIONAL D_0=1.3 R_0=0.2} LABEL=q4
-LOCAL_AVERAGE ARG=q4 SWITCH={RATIONAL D_0=1.3 R_0=0.2} MEAN LABEL=la
+LOCAL_AVERAGE SPECIES=q4 SWITCH={RATIONAL D_0=1.3 R_0=0.2} MEAN LABEL=la
PRINT ARG=la.* FILE=colvar
\endplumedfile
diff --git a/src/multicolvar/NumberOfLinks.cpp b/src/multicolvar/NumberOfLinks.cpp
index 833763164..bd07cc7de 100644
--- a/src/multicolvar/NumberOfLinks.cpp
+++ b/src/multicolvar/NumberOfLinks.cpp
@@ -45,7 +45,7 @@ this quantity to a file.
\plumedfile
DENSITY SPECIES=1-64 LABEL=d1
-NLINKS ARG=d1 SWITCH={RATIONAL D_0=1.3 R_0=0.2} LABEL=dd
+NLINKS GROUP=d1 SWITCH={RATIONAL D_0=1.3 R_0=0.2} LABEL=dd
PRINT ARG=dd FILE=colvar
\endplumedfile
@@ -56,7 +56,7 @@ dot product of the Q6 vectors on adjacent atoms to measure whether or not two at
\plumedfile
Q6 SPECIES=1-64 SWITCH={RATIONAL D_0=1.3 R_0=0.2} LABEL=q6
-NLINKS ARG=q6 SWITCH={RATIONAL D_0=1.3 R_0=0.2} LABEL=dd
+NLINKS GROUP=q6 SWITCH={RATIONAL D_0=1.3 R_0=0.2} LABEL=dd
PRINT ARG=dd FILE=colvar
\endplumedfile
diff --git a/src/multicolvar/Torsions.cpp b/src/multicolvar/Torsions.cpp
index 360344ddc..13889c1a1 100644
--- a/src/multicolvar/Torsions.cpp
+++ b/src/multicolvar/Torsions.cpp
@@ -45,6 +45,7 @@ TORSIONS ...
ATOMS1=168,170,172,188
ATOMS2=170,172,188,190
ATOMS3=188,190,192,230
+BETWEEN={GAUSSIAN LOWER=0 UPPER=pi SMEAR=0.1}
LABEL=ab
... TORSIONS
PRINT ARG=ab.* FILE=colvar STRIDE=10
@@ -60,9 +61,10 @@ TORSIONS ...
ATOMS1=@phi-3
ATOMS2=@psi-3
ATOMS3=@phi-4
+BETWEEN={GAUSSIAN LOWER=0 UPPER=pi SMEAR=0.1}
LABEL=ab
... TORSIONS
-PRINT ARG=ab FILE=colvar STRIDE=10
+PRINT ARG=ab.* FILE=colvar STRIDE=10
\endplumedfile
Here, \@phi-3 tells plumed that you would like to calculate the \f$\phi\f$ angle in the third residue of the protein.
diff --git a/src/multicolvar/VolumeAround.cpp b/src/multicolvar/VolumeAround.cpp
index bddef4b2e..fd3d7b232 100644
--- a/src/multicolvar/VolumeAround.cpp
+++ b/src/multicolvar/VolumeAround.cpp
@@ -57,7 +57,7 @@ that have x (in fractional coordinates) within 2.0 nm of the com of mass c1. The
\plumedfile
COM ATOMS=1-100 LABEL=c1
COORDINATIONNUMBER SPECIES=1-100 R_0=1.0 LABEL=c
-AROUND DATA=c ORIGIN=c1 XLOWER=-2.0 XUPPER=2.0 SIGMA=0.1 MEAN LABEL=s
+AROUND DATA=c ATOM=c1 XLOWER=-2.0 XUPPER=2.0 SIGMA=0.1 MEAN LABEL=s
\endplumedfile
*/
diff --git a/src/multicolvar/VolumeBetweenContours.cpp b/src/multicolvar/VolumeBetweenContours.cpp
index edd3d3ef5..8679b9c7b 100644
--- a/src/multicolvar/VolumeBetweenContours.cpp
+++ b/src/multicolvar/VolumeBetweenContours.cpp
@@ -51,7 +51,7 @@ that are specified in the DENSITY action that are within a region where the dens
\plumedfile
d1: DENSITY SPECIES=14401-74134:3 LOWMEM
fi: INENVELOPE DATA=d1 ATOMS=1-14400 CONTOUR={RATIONAL D_0=2.0 R_0=1.0} BANDWIDTH=0.1,0.1,0.1 LOWMEM
-PRINT ARG=fi,rr.* FILE=colvar
+PRINT ARG=fi FILE=colvar
\endplumedfile
*/
diff --git a/src/multicolvar/VolumeCavity.cpp b/src/multicolvar/VolumeCavity.cpp
index 65aaed7ec..a09a6b01a 100644
--- a/src/multicolvar/VolumeCavity.cpp
+++ b/src/multicolvar/VolumeCavity.cpp
@@ -95,7 +95,7 @@ molecules in the protein channel described above. The average coordination numb
numbers more than 4 is then calculated. The values of these two quantities are given the labels cav.mean and cav.morethan
\plumedfile
-d1: COORDINATIONNUMBER SPECIES=20-500
+d1: COORDINATIONNUMBER SPECIES=20-500 R_0=0.1
CAVITY DATA=d1 ATOMS=1,4,5,11 SIGMA=0.1 MEAN MORE_THAN={RATIONAL R_0=4} LABEL=cav
\endplumedfile
diff --git a/src/multicolvar/VolumeInCylinder.cpp b/src/multicolvar/VolumeInCylinder.cpp
index 3c18c238f..c80e753e8 100644
--- a/src/multicolvar/VolumeInCylinder.cpp
+++ b/src/multicolvar/VolumeInCylinder.cpp
@@ -60,7 +60,7 @@ of radius 1.5 nm that is centered on the position of atom 101 and that has its l
\plumedfile
c1: COORDINATIONNUMBER SPECIES=1-100 SWITCH={RATIONAL R_0=0.1}
-d2: INCYLINDER ATOM=101 DATA=d1 DIRECTION=Z RADIUS={TANH R_0=1.5} SIGMA=0.1 LOWER=-0.1 UPPER=0.1 MEAN
+d2: INCYLINDER ATOM=101 DATA=c1 DIRECTION=Z RADIUS={TANH R_0=1.5} SIGMA=0.1 LOWER=-0.1 UPPER=0.1 MEAN
PRINT ARG=d2.* FILE=colvar
\endplumedfile
diff --git a/src/multicolvar/VolumeInSphere.cpp b/src/multicolvar/VolumeInSphere.cpp
index 4f47e8ccd..44606f812 100644
--- a/src/multicolvar/VolumeInSphere.cpp
+++ b/src/multicolvar/VolumeInSphere.cpp
@@ -59,7 +59,7 @@ of radius 1.5 nm that is centered on the position of atom 101.
\plumedfile
c1: COORDINATIONNUMBER SPECIES=1-100 SWITCH={RATIONAL R_0=0.1}
-d2: INSPHERE ATOM=101 DATA=d1 RADIUS={TANH R_0=1.5} SIGMA=0.1 LOWER=-0.1 UPPER=0.1 MEAN
+d2: INSPHERE ATOM=101 DATA=c1 RADIUS={TANH R_0=1.5} MEAN
PRINT ARG=d2.* FILE=colvar
\endplumedfile
diff --git a/src/multicolvar/VolumeTetrapore.cpp b/src/multicolvar/VolumeTetrapore.cpp
index 70793a583..70b1f02f0 100644
--- a/src/multicolvar/VolumeTetrapore.cpp
+++ b/src/multicolvar/VolumeTetrapore.cpp
@@ -103,7 +103,7 @@ molecules in the tetrahedral cavity described above. The average coordination n
numbers more than 4 is then calculated. The values of these two quantities are given the labels cav.mean and cav.morethan
\plumedfile
-d1: COORDINATIONNUMBER SPECIES=20-500
+d1: COORDINATIONNUMBER SPECIES=20-500 R_0=0.1
CAVITY DATA=d1 ATOMS=1,4,5,11 SIGMA=0.1 MEAN MORE_THAN={RATIONAL R_0=4} LABEL=cav
\endplumedfile
diff --git a/src/multicolvar/XDistances.cpp b/src/multicolvar/XDistances.cpp
index 73c22269e..1fdb8ccd2 100644
--- a/src/multicolvar/XDistances.cpp
+++ b/src/multicolvar/XDistances.cpp
@@ -42,7 +42,7 @@ The following input tells plumed to calculate the x-component of the vector conn
the x-component of the vector connecting atom 1 to atom 2. The minimum of these two quantities is then
printed
\plumedfile
-XDISTANCES ATOMS1=3,5 ATOMS2=1,2 MIN={BETA=0.1} LABEL=d1
+d1: XDISTANCES ATOMS1=3,5 ATOMS2=1,2 MIN={BETA=0.1}
PRINT ARG=d1.min
\endplumedfile
(See also \ref PRINT).
@@ -52,8 +52,8 @@ The following input tells plumed to calculate the x-component of the vector conn
the x-component of the vector connecting atom 1 to atom 2. The number of values that are
less than 0.1nm is then printed to a file.
\plumedfile
-XDISTANCES ATOMS1=3,5 ATOMS2=1,2 LABEL=d1 LESS_THAN={RATIONAL R_0=0.1}
-PRINT ARG=d1.lt0.1
+d1: XDISTANCES ATOMS1=3,5 ATOMS2=1,2 LESS_THAN={RATIONAL R_0=0.1}
+PRINT ARG=d1.lessthan
\endplumedfile
(See also \ref PRINT \ref switchingfunction).
@@ -61,8 +61,8 @@ The following input tells plumed to calculate the x-components of all the distin
between atoms 1, 2 and 3 (i.e. the vectors between atoms 1 and 2, atoms 1 and 3 and atoms 2 and 3).
The average of these quantities is then calculated.
\plumedfile
-XDISTANCES GROUP=1-3 AVERAGE LABEL=d1
-PRINT ARG=d1.average
+d1: XDISTANCES GROUP=1-3 MEAN
+PRINT ARG=d1.mean
\endplumedfile
(See also \ref PRINT)
@@ -70,8 +70,8 @@ The following input tells plumed to calculate all the vectors connecting the the
In other words the vector between atoms 1 and 2 and the vector between atoms 1 and 3. The number of values
more than 0.1 is then printed to a file.
\plumedfile
-XDISTANCES GROUPA=1 GROUPB=2,3 MORE_THAN={RATIONAL R_0=0.1}
-PRINT ARG=d1.gt0.1
+d1: XDISTANCES GROUPA=1 GROUPB=2,3 MORE_THAN={RATIONAL R_0=0.1}
+PRINT ARG=d1.morethan
\endplumedfile
(See also \ref PRINT \ref switchingfunction)
*/
@@ -88,7 +88,7 @@ The following input tells plumed to calculate the y-component of the vector conn
the y-component of the vector connecting atom 1 to atom 2. The minimum of these two quantities is then
printed
\plumedfile
-YDISTANCES ATOMS1=3,5 ATOMS2=1,2 MIN={BETA=0.1} LABEL=d1
+d1: YDISTANCES ATOMS1=3,5 ATOMS2=1,2 MIN={BETA=0.1}
PRINT ARG=d1.min
\endplumedfile
(See also \ref PRINT).
@@ -98,8 +98,8 @@ The following input tells plumed to calculate the y-component of the vector conn
the y-component of the vector connecting atom 1 to atom 2. The number of values that are
less than 0.1nm is then printed to a file.
\plumedfile
-YDISTANCES ATOMS1=3,5 ATOMS2=1,2 LABEL=d1 LESS_THAN={RATIONAL R_0=0.1}
-PRINT ARG=d1.lt0.1
+d1: YDISTANCES ATOMS1=3,5 ATOMS2=1,2 LESS_THAN={RATIONAL R_0=0.1}
+PRINT ARG=d1.lessthan
\endplumedfile
(See also \ref PRINT \ref switchingfunction).
@@ -107,8 +107,8 @@ The following input tells plumed to calculate the y-components of all the distin
between atoms 1, 2 and 3 (i.e. the vectors between atoms 1 and 2, atoms 1 and 3 and atoms 2 and 3).
The average of these quantities is then calculated.
\plumedfile
-YDISTANCES GROUP=1-3 AVERAGE LABEL=d1
-PRINT ARG=d1.average
+d1: YDISTANCES GROUP=1-3 MEAN
+PRINT ARG=d1.mean
\endplumedfile
(See also \ref PRINT)
@@ -116,8 +116,8 @@ The following input tells plumed to calculate all the vectors connecting the the
In other words the vector between atoms 1 and 2 and the vector between atoms 1 and 3. The number of values
more than 0.1 is then printed to a file.
\plumedfile
-YDISTANCES GROUPA=1 GROUPB=2,3 MORE_THAN={RATIONAL R_0=0.1}
-PRINT ARG=d1.gt0.1
+d1: YDISTANCES GROUPA=1 GROUPB=2,3 MORE_THAN={RATIONAL R_0=0.1}
+PRINT ARG=d1.morethan
\endplumedfile
(See also \ref PRINT \ref switchingfunction)
@@ -135,7 +135,7 @@ The following input tells plumed to calculate the z-component of the vector conn
the z-component of the vector connecting atom 1 to atom 2. The minimum of these two quantities is then
printed
\plumedfile
-ZDISTANCES ATOMS1=3,5 ATOMS2=1,2 MIN={BETA=0.1} LABEL=d1
+d1: ZDISTANCES ATOMS1=3,5 ATOMS2=1,2 MIN={BETA=0.1}
PRINT ARG=d1.min
\endplumedfile
(See also \ref PRINT).
@@ -145,8 +145,8 @@ The following input tells plumed to calculate the z-component of the vector conn
the z-component of the vector connecting atom 1 to atom 2. The number of values that are
less than 0.1nm is then printed to a file.
\plumedfile
-ZDISTANCES ATOMS1=3,5 ATOMS2=1,2 LABEL=d1 LESS_THAN={RATIONAL R_0=0.1}
-PRINT ARG=d1.lt0.1
+d1: ZDISTANCES ATOMS1=3,5 ATOMS2=1,2 LESS_THAN={RATIONAL R_0=0.1}
+PRINT ARG=d1.lessthan
\endplumedfile
(See also \ref PRINT \ref switchingfunction).
@@ -154,8 +154,8 @@ The following input tells plumed to calculate the z-components of all the distin
between atoms 1, 2 and 3 (i.e. the vectors between atoms 1 and 2, atoms 1 and 3 and atoms 2 and 3).
The average of these quantities is then calculated.
\plumedfile
-ZDISTANCES GROUP=1-3 AVERAGE LABEL=d1
-PRINT ARG=d1.average
+d1: ZDISTANCES GROUP=1-3 MEAN
+PRINT ARG=d1.mean
\endplumedfile
(See also \ref PRINT)
@@ -163,8 +163,8 @@ The following input tells plumed to calculate all the vectors connecting the the
In other words the vector between atoms 1 and 2 and the vector between atoms 1 and 3. The number of values
more than 0.1 is then printed to a file.
\plumedfile
-ZDISTANCES GROUPA=1 GROUPB=2,3 MORE_THAN={RATIONAL R_0=0.1}
-PRINT ARG=d1.gt0.1
+d1: ZDISTANCES GROUPA=1 GROUPB=2,3 MORE_THAN={RATIONAL R_0=0.1}
+PRINT ARG=d1.morethan
\endplumedfile
(See also \ref PRINT \ref switchingfunction)
diff --git a/src/multicolvar/XYDistances.cpp b/src/multicolvar/XYDistances.cpp
index f41f4c4db..d05ca33e4 100644
--- a/src/multicolvar/XYDistances.cpp
+++ b/src/multicolvar/XYDistances.cpp
@@ -44,7 +44,7 @@ to atom 5 projected in the xy-plane and the projection of the length of the vect
the vector connecting atom 1 to atom 2 in the xy-plane. The minimum of these two quantities is then
printed
\plumedfile
-XYDISTANCES ATOMS1=3,5 ATOMS2=1,2 MIN={BETA=0.1} LABEL=d1
+d1: XYDISTANCES ATOMS1=3,5 ATOMS2=1,2 MIN={BETA=0.1}
PRINT ARG=d1.min
\endplumedfile
(See also \ref PRINT).
@@ -66,7 +66,7 @@ to atom 5 projected in the xz-plane and the projection of the length of the vect
the vector connecting atom 1 to atom 2 in the xz-plane. The minimum of these two quantities is then
printed
\plumedfile
-XZDISTANCES ATOMS1=3,5 ATOMS2=1,2 MIN={BETA=0.1} LABEL=d1
+d1: XZDISTANCES ATOMS1=3,5 ATOMS2=1,2 MIN={BETA=0.1}
PRINT ARG=d1.min
\endplumedfile
(See also \ref PRINT).
@@ -88,7 +88,7 @@ to atom 5 in the yz-plane and the projection of the length of the vector
the vector connecting atom 1 to atom 2 in the yz-plane. The minimum of these two quantities is then
printed
\plumedfile
-YZDISTANCES ATOMS1=3,5 ATOMS2=1,2 MIN={BETA=0.1} LABEL=d1
+d1: YZDISTANCES ATOMS1=3,5 ATOMS2=1,2 MIN={BETA=0.1}
PRINT ARG=d1.min
\endplumedfile
(See also \ref PRINT).
diff --git a/src/multicolvar/XYTorsion.cpp b/src/multicolvar/XYTorsion.cpp
index 714e75f62..9f3bfdee3 100644
--- a/src/multicolvar/XYTorsion.cpp
+++ b/src/multicolvar/XYTorsion.cpp
@@ -42,8 +42,8 @@ Calculate the torsional angle around the x axis from the positive y direction.
The following input tells plumed to calculate the angle around the x direction between the positive y-axis and the vector connecting atom 3 to atom 5 and
the angle around the x direction between the positive y axis and the vector connecting atom 1 to atom 2. The minimum of these two quantities is then output
\plumedfile
-XYTORSIONS ATOMS1=3,5 ATOMS2=1,2 MIN={BETA=0.1} LABEL=d1
-PRINT ARG=d1.min
+d1: XYTORSIONS ATOMS1=3,5 ATOMS2=1,2 BETWEEN={GAUSSIAN LOWER=0 UPPER=pi SMEAR=0.1}
+PRINT ARG=d1.between
\endplumedfile
(See also \ref PRINT).
*/
@@ -58,8 +58,8 @@ Calculate the torsional angle around the x axis from the positive z direction.
The following input tells plumed to calculate the angle around the x direction between the positive z-axis and the vector connecting atom 3 to atom 5 and
the angle around the x direction between the positive z direction and the vector connecting atom 1 to atom 2. The minimum of these two quantities is then output
\plumedfile
-XZTORSIONS ATOMS1=3,5 ATOMS2=1,2 MIN={BETA=0.1} LABEL=d1
-PRINT ARG=d1.min
+d1: XZTORSIONS ATOMS1=3,5 ATOMS2=1,2 BETWEEN={GAUSSIAN LOWER=0 UPPER=pi SMEAR=0.1}
+PRINT ARG=d1.*
\endplumedfile
(See also \ref PRINT).
*/
@@ -74,8 +74,8 @@ Calculate the torsional angle around the y axis from the positive x direction.
The following input tells plumed to calculate the angle around the y direction between the positive x-direction and the vector connecting atom 3 to atom 5 and
the angle around the y direction between the positive x axis and the vector connecting atom 1 to atom 2. The minimum of these two quantities is then output
\plumedfile
-YXTORSIONS ATOMS1=3,5 ATOMS2=1,2 MIN={BETA=0.1} LABEL=d1
-PRINT ARG=d1.min
+d1: YXTORSIONS ATOMS1=3,5 ATOMS2=1,2 BETWEEN={GAUSSIAN LOWER=0 UPPER=pi SMEAR=0.1}
+PRINT ARG=d1.*
\endplumedfile
(See also \ref PRINT).
*/
@@ -90,8 +90,8 @@ Calculate the torsional angle around the y axis from the positive z direction.
The following input tells plumed to calculate the angle around the y direction between the positive z-direction and the vector connecting atom 3 to atom 5 and
the angle around the y direction between the positive z direction and the vector connecting atom 1 to atom 2. The minimum of these two quantities is then output
\plumedfile
-YZTORSIONS ATOMS1=3,5 ATOMS2=1,2 MIN={BETA=0.1} LABEL=d1
-PRINT ARG=d1.min
+d1: YZTORSIONS ATOMS1=3,5 ATOMS2=1,2 BETWEEN={GAUSSIAN LOWER=0 UPPER=pi SMEAR=0.1}
+PRINT ARG=d1.*
\endplumedfile
(See also \ref PRINT).
*/
@@ -106,8 +106,8 @@ Calculate the torsional angle around the z axis from the positive x direction.
The following input tells plumed to calculate the angle around the z direction between the positive x-direction and the vector connecting atom 3 to atom 5 and
the angle around the z direction between the positive x-direction and the vector connecting atom 1 to atom 2. The minimum of these two quantities is then output
\plumedfile
-ZXTORSIONS ATOMS1=3,5 ATOMS2=1,2 MIN={BETA=0.1} LABEL=d1
-PRINT ARG=d1.min
+d1: ZXTORSIONS ATOMS1=3,5 ATOMS2=1,2 BETWEEN={GAUSSIAN LOWER=0 UPPER=pi SMEAR=0.1}
+PRINT ARG=d1.*
\endplumedfile
(See also \ref PRINT).
*/
@@ -122,8 +122,8 @@ Calculate the torsional angle around the z axis from the positive y direction.
The following input tells plumed to calculate the angle around the z direction between the positive y-axis and the vector connecting atom 3 to atom 5 and
the angle around the z direction between the positive y axis and the vector connecting atom 1 to atom 2. The minimum of these two quantities is then output
\plumedfile
-ZYTORSIONS ATOMS1=3,5 ATOMS2=1,2 MIN={BETA=0.1} LABEL=d1
-PRINT ARG=d1.min
+d1: ZYTORSIONS ATOMS1=3,5 ATOMS2=1,2 BETWEEN={GAUSSIAN LOWER=0 UPPER=pi SMEAR=0.1}
+PRINT ARG=d1.*
\endplumedfile
(See also \ref PRINT).
*/
diff --git a/src/vatom/FixedAtom.cpp b/src/vatom/FixedAtom.cpp
index 0d4707eb3..0b5ea2c2d 100644
--- a/src/vatom/FixedAtom.cpp
+++ b/src/vatom/FixedAtom.cpp
@@ -58,8 +58,8 @@ an: ANGLE ATOMS=a,b,15,20
RESTRAINT ARG=an AT=0.0 KAPPA=100.0
\endplumedfile
-The following input instructs plumed to align a protein on a template
-and then compute the distance of one of its atom from the point
+The following input instructs plumed to align a protein to a template
+and to then compute the distance between one of the atoms in the protein and the point
(10,20,30).
\plumedfile
FIT_TO_TEMPLATE STRIDE=1 REFERENCE=ref.pdb TYPE=SIMPLE
@@ -68,6 +68,17 @@ d: DISTANCE ATOMS=a,20
PRINT ARG=d FILE=colvar
\endplumedfile
+The reference structure to align to is provided in a pdb file called ref.pdb as shown below:
+
+\auxfile{ref.pdb}
+ATOM 8 HT3 ALA 2 -1.480 -1.560 1.212 1.00 1.00 DIA H
+ATOM 9 CAY ALA 2 -0.096 2.144 -0.669 1.00 1.00 DIA C
+ATOM 10 HY1 ALA 2 0.871 2.385 -0.588 1.00 1.00 DIA H
+ATOM 12 HY3 ALA 2 -0.520 2.679 -1.400 1.00 1.00 DIA H
+ATOM 14 OY ALA 2 -1.139 0.931 -0.973 1.00 1.00 DIA O
+END
+\endauxfile
+
*/
//+ENDPLUMEDOC
diff --git a/src/ves/Opt_BachAveragedSGD.cpp b/src/ves/Opt_BachAveragedSGD.cpp
index 57757f545..99e489bd6 100644
--- a/src/ves/Opt_BachAveragedSGD.cpp
+++ b/src/ves/Opt_BachAveragedSGD.cpp
@@ -138,7 +138,7 @@ is updated every 500 iterations (e.g. every 1000 ps). The target distribution is
also output to a file every 2000 iterations (the TARGETDIST_OUTPUT keyword).
Here we also employ MULTIPLE_WALKERS flag to enable the usage of
multiple walkers.
-\plumedfile
+\plumedmultireplicasfile{2}
phi: TORSION ATOMS=5,7,9,15
psi: TORSION ATOMS=7,9,15,17
@@ -172,7 +172,7 @@ OPT_AVERAGED_SGD ...
TARGETDIST_STRIDE=500
TARGETDIST_OUTPUT=2000
... OPT_AVERAGED_SGD
-\endplumedfile
+\endplumedmultireplicasfile
diff --git a/src/ves/TD_Custom.cpp b/src/ves/TD_Custom.cpp
index 949e6d8f0..0845d3b03 100644
--- a/src/ves/TD_Custom.cpp
+++ b/src/ves/TD_Custom.cpp
@@ -104,7 +104,7 @@ variable. It is also possible to use the \f$k_B T\f$ variable. The following
syntax will give the exact same results as the syntax above
\plumedfile
TD_CUSTOM ...
- FUNCTION=exp(-(1.0/(kBT*10.0))*FE)}
+ FUNCTION=exp(-(1.0/(kBT*10.0))*FE)
LABEL=td
... TD_CUSTOM
\endplumedfile
diff --git a/src/ves/TD_Grid.cpp b/src/ves/TD_Grid.cpp
index 97ba49457..2c9f023ff 100644
--- a/src/ves/TD_Grid.cpp
+++ b/src/ves/TD_Grid.cpp
@@ -78,6 +78,24 @@ file.
td: TD_GRID FILE=input-grid.data
\endplumedfile
+The input grid is then specified using the usual format employed by PLUMED an example of which
+is shown below:
+
+\auxfile{input-grid.data}
+#! FIELDS d1 external.bias der_d1
+#! SET min_d1 1.14
+#! SET max_d1 1.32
+#! SET nbins_d1 6
+#! SET periodic_d1 false
+ 1.1400 0.0031 0.1101
+ 1.1700 0.0086 0.2842
+ 1.2000 0.0222 0.6648
+ 1.2300 0.0521 1.4068
+ 1.2600 0.1120 2.6873
+ 1.2900 0.2199 4.6183
+ 1.3200 0.3948 7.1055
+\endauxfile
+
*/
//+ENDPLUMEDOC
diff --git a/src/ves/TD_LinearCombination.cpp b/src/ves/TD_LinearCombination.cpp
index 40f454163..1ace9a522 100644
--- a/src/ves/TD_LinearCombination.cpp
+++ b/src/ves/TD_LinearCombination.cpp
@@ -75,7 +75,7 @@ td_uni: TD_UNIFORM
td_gauss: TD_GAUSSIAN CENTER1=-2.0 SIGMA1=0.5
-td_comb: TD_LINEAR_COMBINATION DISTRIBUTIONS=td_uniform,td_gaussian
+td_comb: TD_LINEAR_COMBINATION DISTRIBUTIONS=td_uni,td_gauss
\endplumedfile
Here we employ a linear combination of a uniform and two Gaussian distribution.
diff --git a/src/ves/TD_ProductDistribution.cpp b/src/ves/TD_ProductDistribution.cpp
index 254b58173..1310d84ac 100644
--- a/src/ves/TD_ProductDistribution.cpp
+++ b/src/ves/TD_ProductDistribution.cpp
@@ -69,7 +69,7 @@ argument 1 and a Gaussian distribution for argument 2.
\plumedfile
target_uniform: TD_UNIFORM
-target_Gaussian: TD_GAUSSIAN CENTER=-2.0 SIGMA=0.5
+target_Gaussian: TD_GAUSSIAN CENTER1=-2.0 SIGMA1=0.5
td_pd: TD_PRODUCT_DISTRIBUTION DISTRIBUTIONS=target_uniform,target_Gaussian
\endplumedfile
diff --git a/src/ves/TD_Uniform.cpp b/src/ves/TD_Uniform.cpp
index 3c0ccebbb..9fa9a568b 100644
--- a/src/ves/TD_Uniform.cpp
+++ b/src/ves/TD_Uniform.cpp
@@ -113,7 +113,7 @@ td: TD_UNIFORM
\endplumedfile
\plumedfile
TD_UNIFORM ...
- MINIMA=0.0,0,2
+ MINIMA=0.0,0.2
MAXIMA=10.0,1.0
LABEL=td
... TD_UNIFORM
diff --git a/user-doc/Analysis.md b/user-doc/Analysis.md
index b3b602218..2a45985ec 100644
--- a/user-doc/Analysis.md
+++ b/user-doc/Analysis.md
@@ -171,10 +171,13 @@ that are available in PLUMED are as follows
In general most of these landmark selection algorithms must be used in tandem with a \ref dissimilaritym "dissimilarity matrix" object as as follows:
\plumedfile
-data: COLLECT_FRAMES ARG=d1 STRIDE=1
+d1: DISTANCE ATOMS=1,2
+d2: DISTANCE ATOMS=3,4
+d3: DISTANCE ATOMS=5,6
+data: COLLECT_FRAMES ARG=d1,d2,d3 STRIDE=1
ss1: EUCLIDEAN_DISSIMILARITIES USE_OUTPUT_DATA_FROM=data
ll2: LANDMARK_SELECT_FPS USE_OUTPUT_DATA_FROM=ss1 NLANDMARKS=300
-OUTPUT_COLVAR_FILE USE_OUTPUT_DATA_FROM=ll2 FILE=mylandmarks
+OUTPUT_ANALYSIS_DATA_TO_COLVAR USE_OUTPUT_DATA_FROM=ll2 FILE=mylandmarks
\endplumedfile
When landmark selection is performed in this way a weight is ascribed to each of the landmark configurations. This weight is
@@ -208,7 +211,10 @@ the following <a href="https://www.youtube.com/watch?v=ofC2qz0_9_A&feature=youtu
Within PLUMED running an input to run a dimensionality reduction algorithm can be as simple as:
\plumedfile
-data: COLLECT_FRAMES STRIDE=1 ARG=d1
+d1: DISTANCE ATOMS=1,2
+d2: DISTANCE ATOMS=3,4
+d3: DISTANCE ATOMS=5,6
+data: COLLECT_FRAMES STRIDE=1 ARG=d1,d2,d3
ss1: EUCLIDEAN_DISSIMILARITIES USE_OUTPUT_DATA_FROM=data
mds: CLASSICAL_MDS USE_OUTPUT_DATA_FROM=ss1 NLOW_DIM=2
\endplumedfile
@@ -217,11 +223,14 @@ Where we have to use the \ref EUCLIDEAN_DISSIMILARITIES action here in order to
We can even throw some landmark selection into this procedure and perform
\plumedfile
-data: COLLECT_FRAMES STRIDE=1 ARG=d1
+d1: DISTANCE ATOMS=1,2
+d2: DISTANCE ATOMS=3,4
+d3: DISTANCE ATOMS=5,6
+data: COLLECT_FRAMES STRIDE=1 ARG=d1,d2,d3
matrix: EUCLIDEAN_DISSIMILARITIES USE_OUTPUT_DATA_FROM=data
ll2: LANDMARK_SELECT_FPS USE_OUTPUT_DATA_FROM=matrix NLANDMARKS=300
mds: CLASSICAL_MDS USE_OUTPUT_DATA_FROM=ll2 NLOW_DIM=2
-osample: PROJECT_ALL_ANALYSIS_DATA USE_OUTPUT_DATA_FROM=matrix PROJECTION=smap
+osample: PROJECT_ALL_ANALYSIS_DATA USE_OUTPUT_DATA_FROM=matrix PROJECTION=mds
\endplumedfile
Notice here that the final command allows us to calculate the projections of all the non-landmark points that were collected by the action with
diff --git a/user-doc/Files.md b/user-doc/Files.md
index 78e8254a8..b2cc353cb 100644
--- a/user-doc/Files.md
+++ b/user-doc/Files.md
@@ -54,7 +54,7 @@ This means that using in a multi-replica context an input such as
\plumedfile
d: DISTANCE ATOMS=1,2
PRINT ARG=d FILE=COLVAR.gz
-METAD ARG=d FILE=test.HILLS SIGMA=0.1 HEIGHT=0.1
+METAD ARG=d FILE=test.HILLS SIGMA=0.1 HEIGHT=0.1 PACE=100
\endplumedfile
PLUMED will write files named COLVAR.0.gz, COLVAR.1.gz, test.0.HILLS, test.1.HILLS, etc
etc. This is useful since the preserved extension makes it easy
diff --git a/user-doc/Miscelaneous.md b/user-doc/Miscelaneous.md
index d53c840e2..9978e59f1 100644
--- a/user-doc/Miscelaneous.md
+++ b/user-doc/Miscelaneous.md
@@ -471,13 +471,14 @@ RESTRAINT ARG=dist
could be split up into two files as shown below:
\plumedfile
-DISTANCE ATOMS=0,1 LABEL=dist
-INCLUDE FILE=toBeIncluded.dat
-\endplumedfile
-plus a "toBeIncluded.dat" file
-\plumedfile
-RESTRAINT ARG=dist
+DISTANCE ATOMS=1,2 LABEL=dist
+INCLUDE FILE=toBeIncluded.inc
\endplumedfile
+plus a "toBeIncluded.inc" file
+\plumedincludefile
+# this is toBeIncluded.inc
+RESTRAINT ARG=dist AT=2.0 KAPPA=1.0
+\endplumedincludefile
However, when you do this it is important to recognize that \ref INCLUDE is a real directive that is only resolved
after all the \ref comments have been stripped and the \ref ContinuationLines have been unrolled. This means it
@@ -529,7 +530,7 @@ file with common definitions and specific input files with replica-dependent key
However, as of PLUMED 2.4, we introduced a simpler manner to manipulate multiple replica
inputs with tiny differences. Look at the following example:
-\plumedfile
+\plumedmultireplicafile{3}
# Compute a distance
d: DISTANCE ATOMS=1,2
@@ -541,7 +542,7 @@ RESTRAINT ARG=d AT=@replicas:1.0,1.1,1.2 KAPPA=1.0
# RESTRAINT ARG=d AT=1.1 KAPPA=1.0
# On replica 2, this means:
# RESTRAINT ARG=d AT=1.2 KAPPA=1.0
-\endplumedfile
+\endplumedmultireplicafile
If you prepare a single `plumed.dat` file like this one and feeds it to PLUMED while using 3 replicas,
the 3 replicas will see the very same input except for the `AT` keyword, that sets the position of the restraint.
@@ -549,7 +550,7 @@ Replica 0 will see a restraint centered at 1.0, replica 1 centered at 1.1, and r
The `@replicas:` keyword is not special for \ref RESTRAINT or for the `AT` keyword. Any keyword in PLUMED can accept that syntax.
For instance, the following single input file can be used to setup a bias exchange metadynamics \cite piana simulations:
-\plumedfile
+\plumedmultireplicafile{2}
# Compute distance between atoms 1 and 2
d: DISTANCE ATOMS=1,2
@@ -569,7 +570,7 @@ METAD ...
# METAD ARG=d HEIGHT=1.0 PACE=100 SIGMA=0.1 GRID_MIN=0.0 GRID_MAX=2.0
# On replica 1, this means:
# METAD ARG=t HEIGHT=1.0 PACE=100 SIGMA=0.3 GRID_MIN=-pi GRID_MAX=+pi
-\endplumedfile
+\endplumedmultireplicafile
This would be a typical setup for a bias exchange simulation.
Notice that even though variables `d` and `t` are both read in both replicas,
@@ -579,7 +580,7 @@ This is because variables that are defined but not used are never actually calcu
If the value that should be provided for each replica is a vector, you should use curly braces as delimiters.
For instance, if the restraint acts on two variables, you can use the following input:
-\plumedfile
+\plumedmultireplicafile{3}
# Compute distance between atoms 1 and 2
d: DISTANCE ATOMS=10,20
@@ -598,13 +599,13 @@ RESTRAINT ...
# RESTRAINT ARG=d AT=3.0,4.0 KAPPA=1.0,3.0
# On replica 2 this means:
# RESTRAINT ARG=d AT=5.0,6.0 KAPPA=1.0,3.0
-\endplumedfile
+\endplumedmultireplicafile
Notice the double curly braces. The outer ones are used by PLUMED to know there the argument of the `AT` keyword ends,
whereas the inner ones are used to group the values corresponding to each replica.
Also notice that the last example can be split in multiple lines exploiting the fact that
within multi-line statements (enclosed by pairs of `...`) newlines are replaced with simple spaces:
-\plumedfile
+\plumedmultireplicafile{3}
d: DISTANCE ATOMS=10,20
t: TORSION ATOMS=30,31,32,33
RESTRAINT ...
@@ -616,9 +617,9 @@ RESTRAINT ...
{3.0,4.0}
{5.0,6.0}
}
- KAPPA=1.0
+ KAPPA=1.0,3.0
...
-\endplumedfile
+\endplumedmultireplicafile
In short, whenever there are keywords that should vary across replicas, you should set them using the `@replicas:` keyword.
As mentioned above, you can always use the old syntax with separate input file, and this is recommended when the
diff --git a/user-doc/Performances.md b/user-doc/Performances.md
index 20c0fb984..e9ff663bb 100644
--- a/user-doc/Performances.md
+++ b/user-doc/Performances.md
@@ -274,12 +274,10 @@ make install
You are done!
In some case using a custom expression is almost as fast as using a hard-coded
-function. For instance, with an input like this one:
+function. For instance, with an input that contained the following lines:
\plumedfile
-...
c: COORDINATION GROUPA=1-108 GROUPB=1-108 R_0=1
d_fast: COORDINATION GROUPA=1-108 GROUPB=1-108 SWITCH={CUSTOM FUNC=1/(1+x2^3) R_0=1}
-...
\endplumedfile
I (GB) obtained the following timings (on a Macbook laptop):
\verbatim
diff --git a/user-doc/tutorials/a-trieste-1.txt b/user-doc/tutorials/a-trieste-1.txt
index 0b20d690a..9f1b37650 100644
--- a/user-doc/tutorials/a-trieste-1.txt
+++ b/user-doc/tutorials/a-trieste-1.txt
@@ -263,7 +263,7 @@ d2: DISTANCE ATOMS=1,3
d3: DISTANCE ATOMS=1,4
# Compute the sum of the squares of those three distances:
-c: COMBINE ARG=d1,d2,d3 POWERS=2 PERIODIC=NO
+c: COMBINE ARG=d1,d2,d3 POWERS=2,2,2 PERIODIC=NO
# Sort the three distances:
s: SORT ARG=d1,d2,d3
diff --git a/user-doc/tutorials/a-trieste-2.txt b/user-doc/tutorials/a-trieste-2.txt
index 51e4bc0d5..2ec232202 100644
--- a/user-doc/tutorials/a-trieste-2.txt
+++ b/user-doc/tutorials/a-trieste-2.txt
@@ -105,7 +105,17 @@ Copy the contents of the box above to a plain text file called generate_data.py,
> python generate_data.py > my_data
\endverbatim
-This will generate a file called my_data that contains 10001 uniform random variables. PLUMED will ignore the first number in the colvar file as it assumes
+This will generate a file called my_data that contains 10001 uniform random variables. The first few lines of this file should look something like this:
+
+\auxfile{my_data}
+#! FIELDS time rand
+0 0.7880696770414992
+1 0.6384371499082688
+2 0.01373858851099563
+3 0.30879241147755776
+\endauxfile
+
+PLUMED will ignore the first number in the colvar file as it assumes
this is the initial configuration you provided for the trajectory. The sample mean will thus be calculated from 10000 random variables. Plot this data now
using gnuplot and the command:
@@ -322,6 +332,16 @@ Copy the script above to a file called gen-normal.py and then execute the python
> python gen-normal.py > mynormal
\endverbatim
+This should produce a file called mynormal. The first few lines of this file will look something like the following:
+
+\auxfile{mynormal}
+#! FIELDS time rand
+0 0.7216627600374712
+1 0.7460765782434674
+2 0.7753011891527442
+3 0.5643419178297695
+\endauxfile
+
<b>
Use what you have learned from the exercises above to estimate the ensemble average from these generated data points using PLUMED. If you want
you can use block averaging but it does not matter if you do it by just considering all the data in the input file. What would you expect the ensemble average
@@ -431,6 +451,15 @@ Copy the python script above to a filled called correlated-data.py and then exec
> python correlated-data.py > mycorr
\endverbatim
+This should output a file called mycorr. The first few lines of this file should look something like the following:
+
+\auxfile{mycorr}
+#! FIELDS time rand
+0 0.17818391042061332
+1 0.33368077871483476
+2 0.0834749323925259
+\endauxfile
+
The autocorrelation function, \f$R(\tau)\f$ provides a simple method for determining whether or not there are correlations between the random variables, \f$X\f$,
in our time series. This function is defined as follows:
@@ -456,7 +485,7 @@ the analysis with PLUMED and explain the results that we get at each stage of th
distribution using the following PLUMED input:
\plumedfile
-data: READ FILE=my_data VALUES=rand
+data: READ FILE=mycorr VALUES=rand
av5: AVERAGE ARG=data STRIDE=1 CLEAR=5
PRINT ARG=av5 FILE=colvar5 STRIDE=5
av10: AVERAGE ARG=data STRIDE=1 CLEAR=10
@@ -589,7 +618,17 @@ Copy this script to a filled called do-monte-carlo.py and execute the contents o
\endverbatim
This will run a short Monte Carlo simulation that generates (time-correlated) random data from a (roughly) Gaussian distribution by attempting
-random translational moves of up to 0.1 units. An autocorrelation function that was calculated
+random translational moves of up to 0.1 units. The command above will generate a file called mcdata the first few lines of which should look
+somethign like the following:
+
+\auxfile{mcdata}
+#! FIELDS time rand
+0 0.17818391042061332
+1 0.33368077871483476
+2 0.0834749323925259
+\endauxfile
+
+An autocorrelation function that was calculated
using data generated using this script is shown below. You can clearly see from this figure that there are correlations between
the adjacent data points in the time series and that we have to do block averaging as a result.
diff --git a/user-doc/tutorials/a-trieste-5.txt b/user-doc/tutorials/a-trieste-5.txt
index 445f3b94f..086f3c2fa 100644
--- a/user-doc/tutorials/a-trieste-5.txt
+++ b/user-doc/tutorials/a-trieste-5.txt
@@ -103,7 +103,7 @@ file with common definitions and specific input files with replica-dependent key
However, as of PLUMED 2.4, we introduced a simpler manner to manipulate multiple replica
inputs with tiny differences. Look at the following example:
-\plumedfile
+\plumedmultiplereplicasfile{3}
# Compute a distance
d: DISTANCE ATOMS=1,2
@@ -115,7 +115,7 @@ RESTRAINT ARG=d AT=@replicas:1.0,1.1,1.2 KAPPA=1.0
# RESTRAINT ARG=d AT=1.1 KAPPA=1.0
# On replica 2, this means:
# RESTRAINT ARG=d AT=1.2 KAPPA=1.0
-\endplumedfile
+\endplumedmultiplereplicasfile
If you prepare a single `plumed.dat` file like this one and feeds it to PLUMED while using 3 replicas,
the 3 replicas will see the very same input except for the `AT` keyword, that sets the position of the restraint.
@@ -123,7 +123,7 @@ Replica 0 will see a restraint centered at 1.0, replica 1 centered at 1.1, and r
The `@replicas:` keyword is not special for \ref RESTRAINT or for the `AT` keyword. Any keyword in PLUMED can accept that syntax.
For instance, the following single input file can be used to setup a bias exchange metadynamics \cite piana simulations:
-\plumedfile
+\plumedmultiplereplicasfile{2}
# Compute distance between atoms 1 and 2
d: DISTANCE ATOMS=1,2
@@ -143,7 +143,7 @@ METAD ...
# METAD ARG=d HEIGHT=1.0 PACE=100 SIGMA=0.1 GRID_MIN=0.0 GRID_MAX=2.0
# On replica 1, this means:
# METAD ARG=t HEIGHT=1.0 PACE=100 SIGMA=0.3 GRID_MIN=-pi GRID_MAX=+pi
-\endplumedfile
+\endplumedmultiplereplicasfile
This would be a typical setup for a bias exchange simulation.
Notice that even though variables `d` and `t` are both read in both replicas,
@@ -153,7 +153,7 @@ This is because variables that are defined but not used are never actually calcu
If the value that should be provided for each replica is a vector, you should use curly braces as delimiters.
For instance, if the restraint acts on two variables, you can use the following input:
-\plumedfile
+\plumedmultiplereplicasfile{3}
# Compute distance between atoms 1 and 2
d: DISTANCE ATOMS=10,20
@@ -172,13 +172,13 @@ RESTRAINT ...
# RESTRAINT ARG=d AT=3.0,4.0 KAPPA=1.0,3.0
# On replica 2 this means:
# RESTRAINT ARG=d AT=5.0,6.0 KAPPA=1.0,3.0
-\endplumedfile
+\endplumedmultiplereplicasfile
Notice the double curly braces. The outer ones are used by PLUMED to know there the argument of the `AT` keyword ends,
whereas the inner ones are used to group the values corresponding to each replica.
Also notice that the last example can be split in multiple lines exploiting the fact that
within multi-line statements (enclosed by pairs of `...`) newlines are replaced with simple spaces:
-\plumedfile
+\plumedmultiplereplicasfile{3}
d: DISTANCE ATOMS=10,20
t: TORSION ATOMS=30,31,32,33
RESTRAINT ...
@@ -192,7 +192,7 @@ RESTRAINT ...
}
KAPPA=1.0
...
-\endplumedfile
+\endplumedmultiplereplicasfile
In short, whenever there are keywords that should vary across replicas, you should set them using the `@replicas:` keyword.
As mentioned above, you can always use the old syntax with separate input file, and this is recommended when the
diff --git a/user-doc/tutorials/munster.txt b/user-doc/tutorials/munster.txt
index a5fc91061..bef53426e 100644
--- a/user-doc/tutorials/munster.txt
+++ b/user-doc/tutorials/munster.txt
@@ -248,7 +248,7 @@ the atomic positions. This is a very good way to understand what \ref WHOLEMOLEC
is actually doing. Try the following input
\plumedfile
-MOLINFO STRUCTURE=../TOPO/reference.pdb
+MOLINFO STRUCTURE=reference.pdb
DUMPATOMS FILE=test1.gro ATOMS=1-22
WHOLEMOLECULES ENTITY0=1-22
DUMPATOMS FILE=test2.gro ATOMS=1-22
@@ -279,15 +279,14 @@ psi: TORSION ATOMS=7,9,15,17
heavy: GROUP ATOMS=1,5,6,7,9,11,15,16,17,19
gyr: GYRATION ATOMS=heavy
PRINT ARG=phi,psi,gyr FILE=analyze
-HISTOGRAM ...
+myhist: HISTOGRAM ...
ARG=gyr
- USE_ALL_DATA
- KERNEL=discrete
+ KERNEL=DISCRETE
GRID_MIN=0
GRID_MAX=1
GRID_BIN=50
- GRID_WFILE=histogram
-... HISTOGRAM
+...
+DUMPGRID GRID=myhist FILE=histogram
\endplumedfile
An histogram with 50 bins will be performed on the gyration radius. Try to compute the histogram for
@@ -820,7 +819,7 @@ MOVINGRESTRAINT ...
LABEL=res
ARG=phi
STEP0=0 AT0=-0.5pi KAPPA0=5
- STEP1=10000 AT0=0.5pi
+ STEP1=10000 AT1=0.5pi
...
PRINT ARG=phi,psi,res.work,res.phi_cntr FILE=colvar
\endplumedfile
--
GitLab
From b7f6d083810a526ecf8780e08ea08e479e213d91 Mon Sep 17 00:00:00 2001
From: Gareth Tribello <gareth.tribello@gmail.com>
Date: Tue, 23 Jul 2019 11:24:13 +0200
Subject: [PATCH 074/167] Fixed some wrong references in tutorials
---
src/ves/Opt_BachAveragedSGD.cpp | 4 ++--
user-doc/tutorials/a-trieste-5.txt | 16 ++++++++--------
user-doc/tutorials/aa-lugano-4.txt | 2 +-
user-doc/tutorials/lyon.txt | 6 +++---
4 files changed, 14 insertions(+), 14 deletions(-)
diff --git a/src/ves/Opt_BachAveragedSGD.cpp b/src/ves/Opt_BachAveragedSGD.cpp
index 99e489bd6..34151444f 100644
--- a/src/ves/Opt_BachAveragedSGD.cpp
+++ b/src/ves/Opt_BachAveragedSGD.cpp
@@ -138,7 +138,7 @@ is updated every 500 iterations (e.g. every 1000 ps). The target distribution is
also output to a file every 2000 iterations (the TARGETDIST_OUTPUT keyword).
Here we also employ MULTIPLE_WALKERS flag to enable the usage of
multiple walkers.
-\plumedmultireplicasfile{2}
+\plumedmultireplicafile{2}
phi: TORSION ATOMS=5,7,9,15
psi: TORSION ATOMS=7,9,15,17
@@ -172,7 +172,7 @@ OPT_AVERAGED_SGD ...
TARGETDIST_STRIDE=500
TARGETDIST_OUTPUT=2000
... OPT_AVERAGED_SGD
-\endplumedmultireplicasfile
+\endplumedmultireplicafile
diff --git a/user-doc/tutorials/a-trieste-5.txt b/user-doc/tutorials/a-trieste-5.txt
index 086f3c2fa..17d39dec9 100644
--- a/user-doc/tutorials/a-trieste-5.txt
+++ b/user-doc/tutorials/a-trieste-5.txt
@@ -103,7 +103,7 @@ file with common definitions and specific input files with replica-dependent key
However, as of PLUMED 2.4, we introduced a simpler manner to manipulate multiple replica
inputs with tiny differences. Look at the following example:
-\plumedmultiplereplicasfile{3}
+\plumedmultireplicafile{3}
# Compute a distance
d: DISTANCE ATOMS=1,2
@@ -115,7 +115,7 @@ RESTRAINT ARG=d AT=@replicas:1.0,1.1,1.2 KAPPA=1.0
# RESTRAINT ARG=d AT=1.1 KAPPA=1.0
# On replica 2, this means:
# RESTRAINT ARG=d AT=1.2 KAPPA=1.0
-\endplumedmultiplereplicasfile
+\endplumedmultireplicafile
If you prepare a single `plumed.dat` file like this one and feeds it to PLUMED while using 3 replicas,
the 3 replicas will see the very same input except for the `AT` keyword, that sets the position of the restraint.
@@ -123,7 +123,7 @@ Replica 0 will see a restraint centered at 1.0, replica 1 centered at 1.1, and r
The `@replicas:` keyword is not special for \ref RESTRAINT or for the `AT` keyword. Any keyword in PLUMED can accept that syntax.
For instance, the following single input file can be used to setup a bias exchange metadynamics \cite piana simulations:
-\plumedmultiplereplicasfile{2}
+\plumedmultireplicafile{2}
# Compute distance between atoms 1 and 2
d: DISTANCE ATOMS=1,2
@@ -143,7 +143,7 @@ METAD ...
# METAD ARG=d HEIGHT=1.0 PACE=100 SIGMA=0.1 GRID_MIN=0.0 GRID_MAX=2.0
# On replica 1, this means:
# METAD ARG=t HEIGHT=1.0 PACE=100 SIGMA=0.3 GRID_MIN=-pi GRID_MAX=+pi
-\endplumedmultiplereplicasfile
+\endplumedmultireplicafile
This would be a typical setup for a bias exchange simulation.
Notice that even though variables `d` and `t` are both read in both replicas,
@@ -153,7 +153,7 @@ This is because variables that are defined but not used are never actually calcu
If the value that should be provided for each replica is a vector, you should use curly braces as delimiters.
For instance, if the restraint acts on two variables, you can use the following input:
-\plumedmultiplereplicasfile{3}
+\plumedmultireplicafile{3}
# Compute distance between atoms 1 and 2
d: DISTANCE ATOMS=10,20
@@ -172,13 +172,13 @@ RESTRAINT ...
# RESTRAINT ARG=d AT=3.0,4.0 KAPPA=1.0,3.0
# On replica 2 this means:
# RESTRAINT ARG=d AT=5.0,6.0 KAPPA=1.0,3.0
-\endplumedmultiplereplicasfile
+\endplumedmultireplicafile
Notice the double curly braces. The outer ones are used by PLUMED to know there the argument of the `AT` keyword ends,
whereas the inner ones are used to group the values corresponding to each replica.
Also notice that the last example can be split in multiple lines exploiting the fact that
within multi-line statements (enclosed by pairs of `...`) newlines are replaced with simple spaces:
-\plumedmultiplereplicasfile{3}
+\plumedmultireplicafile{3}
d: DISTANCE ATOMS=10,20
t: TORSION ATOMS=30,31,32,33
RESTRAINT ...
@@ -192,7 +192,7 @@ RESTRAINT ...
}
KAPPA=1.0
...
-\endplumedmultiplereplicasfile
+\endplumedmultireplicafile
In short, whenever there are keywords that should vary across replicas, you should set them using the `@replicas:` keyword.
As mentioned above, you can always use the old syntax with separate input file, and this is recommended when the
diff --git a/user-doc/tutorials/aa-lugano-4.txt b/user-doc/tutorials/aa-lugano-4.txt
index 5e5ec3b4f..bc343abfd 100644
--- a/user-doc/tutorials/aa-lugano-4.txt
+++ b/user-doc/tutorials/aa-lugano-4.txt
@@ -136,7 +136,7 @@ To prevent the cluster from evaporating you need to lower the temperature in the
<b>
Now try to think how we can use a bias potential to stop the cluster from evaporating. Why might using a bias potential be preferable to the method that you have just employed?
N.B. The next exercise is in the hidden section below so you need to expand it. Please try to come up with your own answer to the question of what bias potential we should be using
-before expanding this section by thinking about the material that was covered in \ref a-lugano-2.
+before expanding this section by thinking about the material that was covered in \ref lugano-2.
</b>
\hidden{The bias potential}
diff --git a/user-doc/tutorials/lyon.txt b/user-doc/tutorials/lyon.txt
index 8df3e819d..7ccfc0f0c 100644
--- a/user-doc/tutorials/lyon.txt
+++ b/user-doc/tutorials/lyon.txt
@@ -225,7 +225,7 @@ gnuplot or some other plotting package. </b>
\hidden{Example time series}
\anchor lyon-time-series
-\image html lyon-time-series.png "Time series for the second and third moments of the distribution of coordination numbers for two trajectories of Lennard Jones 7. The time series on the left was computed from a trajectory that was performed at \f$k_B T = 0.2 \epsilon\f$, while the two time series on the right were computed at a temperature of \f$k_B T = 0.1 \epsilon\f$. You can see that at the higher temperature there are jumps between distinct minima in the energy landscape. At the lower temperature, however, the system remains trapped in a single basin in the energy lanscape"
+\image html lyon-time-series.png "Time series for the second and third moments of the distribution of coordination numbers for two trajectories of Lennard Jones 7. The time series on the left was computed from a trajectory that was performed at a temperature of 0.2, while the two time series on the right were computed at a temperature of 0.1. You can see that at the higher temperature there are jumps between distinct minima in the energy landscape. At the lower temperature, however, the system remains trapped in a single basin in the energy lanscape"
\endhidden
@@ -264,7 +264,7 @@ you are going to have to use many more time steps than you did in previous exerc
configuration space is explored at this lower temperature
\anchor lyon-lj7-fes
-\image html lyon-histograms-highT.png "The free energy for Lennard Jones seven calculated by computing a histogram based on an MD trajectory at \f$k_B T = 0.2 \epsilon\f$ (left) and \f$k_B T = 0.1 \epsilon\f$."
+\image html lyon-histograms-highT.png "The free energy for Lennard Jones seven calculated by computing a histogram based on an MD trajectory at a temperature of 0.2 (left) and at a temperature of 0.1."
\endhidden
@@ -278,7 +278,7 @@ in a lower temperature simulation. The fact that the histogram shows that the p
is not converged. The free energy will thus look like the one shown below instead of looking like the one in the previous hidden section:
\anchor lyon-lj7-fes2
-\image html lyon-histograms-lowT.png "The free energy for Lennard Jones seven calculated by computing a histogram based on an MD trajectory at \f$k_B T = 0.2 \epsilon\f$ (left) and \f$k_B T = 0.1 \epsilon\f$."
+\image html lyon-histograms-lowT.png "The free energy for Lennard Jones seven calculated by computing a histogram based on an MD trajectory at a temperature of 0.2 (left) and at a temperature of 0.1."
\endhidden
--
GitLab
From c46ce1d69f1efa7b03327418566ed48523dff6e9 Mon Sep 17 00:00:00 2001
From: Massimiliano Bonomi <massimiliano.bonomi@gmail.com>
Date: Tue, 23 Jul 2019 11:31:44 +0200
Subject: [PATCH 075/167] change some 6a to 6b
---
user-doc/tutorials/aa-lugano-6b.txt | 8 ++++----
1 file changed, 4 insertions(+), 4 deletions(-)
diff --git a/user-doc/tutorials/aa-lugano-6b.txt b/user-doc/tutorials/aa-lugano-6b.txt
index 06262ac15..e6d108485 100644
--- a/user-doc/tutorials/aa-lugano-6b.txt
+++ b/user-doc/tutorials/aa-lugano-6b.txt
@@ -31,12 +31,12 @@ no internal degree of freedom, and instead of a protein with a complex binding p
We are also assuming to know which is the proper binding site, since we can easily guess that the most stable binding will
happen on the phosphate.
-\section lugano-6a-exercises Exercises
+\section lugano-6b-exercises Exercises
*/
-link: @subpage lugano-6a
+link: @subpage lugano-6b
-description: An exercise on running PLUMED with LAMMPS
+description: An exercise to compute binding free energies
-additional-files: lugano-6a
+additional-files: lugano-6b
--
GitLab
From fd473bfd48c8f2342c09eae3491e861c221757e0 Mon Sep 17 00:00:00 2001
From: Gareth Tribello <gareth.tribello@gmail.com>
Date: Tue, 23 Jul 2019 14:01:43 +0200
Subject: [PATCH 076/167] Ran astyle
---
src/colvar/PathMSD.cpp | 2 +-
src/colvar/Position.cpp | 2 +-
src/dimred/ClassicalMultiDimensionalScaling.cpp | 2 +-
src/dimred/PCA.cpp | 6 +++---
src/function/FuncPathMSD.cpp | 2 +-
src/generic/FitToTemplate.cpp | 4 ++--
src/generic/Group.cpp | 2 +-
src/generic/Include.cpp | 10 +++++-----
src/gridtools/FindContour.cpp | 4 ++--
src/gridtools/FindSphericalContour.cpp | 2 +-
src/multicolvar/Bridge.cpp | 2 +-
src/multicolvar/DihedralCorrelation.cpp | 2 +-
src/multicolvar/Distances.cpp | 4 ++--
src/multicolvar/InPlaneDistances.cpp | 2 +-
src/multicolvar/XDistances.cpp | 8 ++++----
src/multicolvar/XYDistances.cpp | 6 +++---
src/multicolvar/XYTorsion.cpp | 10 +++++-----
src/ves/TD_Grid.cpp | 2 +-
18 files changed, 36 insertions(+), 36 deletions(-)
diff --git a/src/colvar/PathMSD.cpp b/src/colvar/PathMSD.cpp
index d9e941b7e..e2e776678 100644
--- a/src/colvar/PathMSD.cpp
+++ b/src/colvar/PathMSD.cpp
@@ -62,7 +62,7 @@ note that NEIGH_STRIDE=4 NEIGH_SIZE=8 control the neighbor list parameter (optio
recommended for performance) and states that the neighbor list will be calculated every 4
steps and consider only the closest 8 member to the actual md snapshots.
-This input must be accompanied by a REFERENCE PDB file in which the positions of each of the frames are specified
+This input must be accompanied by a REFERENCE PDB file in which the positions of each of the frames are specified
separated using either END or ENDMDL as shown below:
\auxfile{file.pdb}
diff --git a/src/colvar/Position.cpp b/src/colvar/Position.cpp
index 120ec1019..d95a9234f 100644
--- a/src/colvar/Position.cpp
+++ b/src/colvar/Position.cpp
@@ -61,7 +61,7 @@ p: POSITION ATOM=3
PRINT ARG=p.x,p.y,p.z
\endplumedfile
-The reference position is specified in a pdb file like the one shown below
+The reference position is specified in a pdb file like the one shown below
\auxfile{ref.pdb}
ATOM 3 HT3 ALA 2 -1.480 -1.560 1.212 1.00 1.00 DIA H
diff --git a/src/dimred/ClassicalMultiDimensionalScaling.cpp b/src/dimred/ClassicalMultiDimensionalScaling.cpp
index eb982bbde..c9b07a2a6 100644
--- a/src/dimred/ClassicalMultiDimensionalScaling.cpp
+++ b/src/dimred/ClassicalMultiDimensionalScaling.cpp
@@ -52,7 +52,7 @@ The RMSD distance between atoms 1-256 have moved is used to measure the distance
\plumedfile
data: COLLECT_FRAMES ATOMS=1-256
-mat: EUCLIDEAN_DISSIMILARITIES USE_OUTPUT_DATA_FROM=data
+mat: EUCLIDEAN_DISSIMILARITIES USE_OUTPUT_DATA_FROM=data
mds: CLASSICAL_MDS USE_OUTPUT_DATA_FROM=mat NLOW_DIM=2
OUTPUT_ANALYSIS_DATA_TO_COLVAR USE_OUTPUT_DATA_FROM=mds FILE=rmsd-embed
\endplumedfile
diff --git a/src/dimred/PCA.cpp b/src/dimred/PCA.cpp
index 5988a635f..c343f0ef6 100644
--- a/src/dimred/PCA.cpp
+++ b/src/dimred/PCA.cpp
@@ -64,7 +64,7 @@ will be performed at the end of the simulation.
\plumedfile
ff: COLLECT_FRAMES ATOMS=1-22 STRIDE=1
-pca: PCA USE_OUTPUT_DATA_FROM=ff METRIC=OPTIMAL NLOW_DIM=2
+pca: PCA USE_OUTPUT_DATA_FROM=ff METRIC=OPTIMAL NLOW_DIM=2
OUTPUT_PCA_PROJECTION USE_OUTPUT_DATA_FROM=pca FILE=PCA-comp.pdb
\endplumedfile
@@ -86,8 +86,8 @@ d6: DISTANCE ATOMS=3,4
rr: RESTRAINT ARG=d1 AT=0.1 KAPPA=10
rbias: REWEIGHT_BIAS TEMP=300
-ff: COLLECT_FRAMES ARG=d1,d2,d3,d4,d5,d6 LOGWEIGHTS=rbias STRIDE=5
-pca: PCA USE_OUTPUT_DATA_FROM=ff METRIC=EUCLIDEAN NLOW_DIM=2
+ff: COLLECT_FRAMES ARG=d1,d2,d3,d4,d5,d6 LOGWEIGHTS=rbias STRIDE=5
+pca: PCA USE_OUTPUT_DATA_FROM=ff METRIC=EUCLIDEAN NLOW_DIM=2
OUTPUT_PCA_PROJECTION USE_OUTPUT_DATA_FROM=pca STRIDE=100 FILE=PCA-comp.pdb
\endplumedfile
diff --git a/src/function/FuncPathMSD.cpp b/src/function/FuncPathMSD.cpp
index e1ed3088e..91a0e811f 100644
--- a/src/function/FuncPathMSD.cpp
+++ b/src/function/FuncPathMSD.cpp
@@ -57,7 +57,7 @@ p1: FUNCPATHMSD ARG=t1,t2,t3 LAMBDA=500.0
PRINT ARG=t1,t2,t3,p1.s,p1.z STRIDE=1 FILE=colvar FMT=%8.4f
\endplumedfile
-For this input you would then define the position of the reference coordinates in three separate pdb files. The contents of the
+For this input you would then define the position of the reference coordinates in three separate pdb files. The contents of the
file frame_1.pdb are shown below:
\auxfile{frame_1.pdb}
diff --git a/src/generic/FitToTemplate.cpp b/src/generic/FitToTemplate.cpp
index 9ece91d98..215918b66 100644
--- a/src/generic/FitToTemplate.cpp
+++ b/src/generic/FitToTemplate.cpp
@@ -133,8 +133,8 @@ END
In the following example you see two completely equivalent way
to restrain an atom close to a position that is defined in the reference
-frame of an aligned molecule. You could for instance use this command to calculate the
-position of the center of mass of a ligand after having aligned the atoms to the reference
+frame of an aligned molecule. You could for instance use this command to calculate the
+position of the center of mass of a ligand after having aligned the atoms to the reference
frame of the protein that is determined by aligning the atoms in the protein to the coordinates
provided in the file ref.pdb
\plumedfile
diff --git a/src/generic/Group.cpp b/src/generic/Group.cpp
index 5df1ca654..59b26c780 100644
--- a/src/generic/Group.cpp
+++ b/src/generic/Group.cpp
@@ -79,7 +79,7 @@ PRINT ARG=c FILE=colvar
Groups can be conveniently stored in a separate file.
E.g. one could create a file named `groups.dat` which reads
-\plumedincludefile
+\plumedincludefile
# this is groups.dat
o: GROUP ATOMS=1,4,7,11,14
h: GROUP ATOMS=2,3,5,6,8,9,12,13
diff --git a/src/generic/Include.cpp b/src/generic/Include.cpp
index c5844a0fa..84bec5cb2 100644
--- a/src/generic/Include.cpp
+++ b/src/generic/Include.cpp
@@ -54,7 +54,7 @@ d: DISTANCE ATOMS=c1,c2
PRINT ARG=d
\endplumedfile
where the content of file pippo.dat is
-\plumedincludefile
+\plumedincludefile
# this is pippo.dat
c1: COM ATOMS=1-100
c2: COM ATOMS=101-202
@@ -67,7 +67,7 @@ c: COORDINATION GROUPA=groupa GROUPB=groupb R_0=0.5
METAD ARG=c HEIGHT=0.2 PACE=100 SIGMA=0.2 BIASFACTOR=5
\endplumedfile
Here `groups.dat` could be huge file containing group definitions such as
-\plumedincludefile
+\plumedincludefile
# this is groups.dat
groupa: GROUP ...
ATOMS={
@@ -98,7 +98,7 @@ Another case where INCLUDE is very useful is when running multi-replica simulati
Here different replicas might have different input files, but perhaps a large part of the
input is shared. This part can be put in a common included file. For instance you could have
`common.dat`:
-\plumedincludefile
+\plumedincludefile
# this is common.dat
t: TORSION ATOMS=1,2,3,4
\endplumedincludefile
@@ -128,12 +128,12 @@ t: TORSION ATOMS=1,2,3,4
INCLUDE FILE=other.inc
\endplumedmultireplicafile
Then `other.0.inc`:
-\plumedincludefile
+\plumedincludefile
# this is other.0.inc
RESTRAINT ARG=t AT=1.0 KAPPA=10
\endplumedincludefile
And `other.1.inc`:
-\plumedincludefile
+\plumedincludefile
# this is other.1.inc
RESTRAINT ARG=t AT=1.2 KAPPA=10
\endplumedincludefile
diff --git a/src/gridtools/FindContour.cpp b/src/gridtools/FindContour.cpp
index ffde85fdf..4831ca892 100644
--- a/src/gridtools/FindContour.cpp
+++ b/src/gridtools/FindContour.cpp
@@ -78,9 +78,9 @@ tfcc: MTRANSFORM_MORE DATA=fcc LOWMEM SWITCH={SMAP R_0=0.5 A=8 B=8}
center: CENTER_OF_MULTICOLVAR DATA=tfcc
dens: MULTICOLVARDENS ...
- DATA=tfcc ORIGIN=center DIR=xyz
+ DATA=tfcc ORIGIN=center DIR=xyz
NBINS=80,80,80 BANDWIDTH=1.0,1.0,1.0 STRIDE=1 CLEAR=1
-...
+...
FIND_CONTOUR GRID=dens CONTOUR=0.5 FILE=mycontour.xyz
\endplumedfile
diff --git a/src/gridtools/FindSphericalContour.cpp b/src/gridtools/FindSphericalContour.cpp
index ade04ae7f..ea59b860a 100644
--- a/src/gridtools/FindSphericalContour.cpp
+++ b/src/gridtools/FindSphericalContour.cpp
@@ -83,7 +83,7 @@ the droplet from the surrounding gas. The value of the phase field on this isoc
\plumedfile
# Calculate coordination numbers
-c1: COORDINATIONNUMBER SPECIES=1-512 SWITCH={EXP D_0=4.0 R_0=0.5 D_MAX=6.0}
+c1: COORDINATIONNUMBER SPECIES=1-512 SWITCH={EXP D_0=4.0 R_0=0.5 D_MAX=6.0}
# Select coordination numbers that are more than 2.0
cf: MFILTER_MORE DATA=c1 SWITCH={RATIONAL D_0=2.0 R_0=0.1} LOWMEM
# Build a contact matrix
diff --git a/src/multicolvar/Bridge.cpp b/src/multicolvar/Bridge.cpp
index 2aca9dd88..997ccc021 100644
--- a/src/multicolvar/Bridge.cpp
+++ b/src/multicolvar/Bridge.cpp
@@ -52,7 +52,7 @@ that are bridging between atoms 1-10 and atoms 11-20 and to print the value
to a file
\plumedfile
-w1: BRIDGE BRIDGING_ATOMS=100-200 GROUPA=1-10 GROUPB=11-20 SWITCH={RATIONAL R_0=0.2}
+w1: BRIDGE BRIDGING_ATOMS=100-200 GROUPA=1-10 GROUPB=11-20 SWITCH={RATIONAL R_0=0.2}
PRINT ARG=w1 FILE=colvar
\endplumedfile
diff --git a/src/multicolvar/DihedralCorrelation.cpp b/src/multicolvar/DihedralCorrelation.cpp
index e5cc72888..4460d2491 100644
--- a/src/multicolvar/DihedralCorrelation.cpp
+++ b/src/multicolvar/DihedralCorrelation.cpp
@@ -71,7 +71,7 @@ dih: DIHCOR ...
ATOMS1=@phi-3,@psi-3
ATOMS2=@psi-3,@phi-4
ATOMS3=@phi-4,@psi-4
-...
+...
PRINT ARG=dih FILE=colvar STRIDE=10
\endplumedfile
diff --git a/src/multicolvar/Distances.cpp b/src/multicolvar/Distances.cpp
index 562360947..5fc602692 100644
--- a/src/multicolvar/Distances.cpp
+++ b/src/multicolvar/Distances.cpp
@@ -43,7 +43,7 @@ Calculate the distances between one or many pairs of atoms. You can then calcul
The following input tells plumed to calculate the distances between atoms 3 and 5 and between atoms 1 and 2 and to
print the minimum for these two distances.
\plumedfile
-d1: DISTANCES ATOMS1=3,5 ATOMS2=1,2 MIN={BETA=0.1}
+d1: DISTANCES ATOMS1=3,5 ATOMS2=1,2 MIN={BETA=0.1}
PRINT ARG=d1.min
\endplumedfile
(See also \ref PRINT).
@@ -109,7 +109,7 @@ d1: DISTANCES ...
MORE_THAN={RATIONAL R_0=2.0}
BETWEEN={GAUSSIAN LOWER=1.0 UPPER=2.0}
MIN={BETA=500.}
-...
+...
PRINT ARG=d1.lessthan,d1.morethan,d1.between,d1.min FILE=colvar STRIDE=10
\endplumedfile
(see \ref DISTANCES and \ref PRINT)
diff --git a/src/multicolvar/InPlaneDistances.cpp b/src/multicolvar/InPlaneDistances.cpp
index d98b315a3..1d264bb49 100644
--- a/src/multicolvar/InPlaneDistances.cpp
+++ b/src/multicolvar/InPlaneDistances.cpp
@@ -93,7 +93,7 @@ InPlaneDistances::InPlaneDistances(const ActionOptions&ao):
setupMultiColvarBase( all_atoms );
// Setup the multicolvar base
- setupMultiColvarBase( all_atoms ); readVesselKeywords();
+ setupMultiColvarBase( all_atoms ); readVesselKeywords();
// Check atoms are OK
if( getFullNumberOfTasks()!=getNumberOfAtoms()-2 ) error("you should specify one atom for VECTORSTART and one atom for VECTOREND only");
// And check everything has been read in correctly
diff --git a/src/multicolvar/XDistances.cpp b/src/multicolvar/XDistances.cpp
index 1fdb8ccd2..90d99c879 100644
--- a/src/multicolvar/XDistances.cpp
+++ b/src/multicolvar/XDistances.cpp
@@ -42,7 +42,7 @@ The following input tells plumed to calculate the x-component of the vector conn
the x-component of the vector connecting atom 1 to atom 2. The minimum of these two quantities is then
printed
\plumedfile
-d1: XDISTANCES ATOMS1=3,5 ATOMS2=1,2 MIN={BETA=0.1}
+d1: XDISTANCES ATOMS1=3,5 ATOMS2=1,2 MIN={BETA=0.1}
PRINT ARG=d1.min
\endplumedfile
(See also \ref PRINT).
@@ -61,7 +61,7 @@ The following input tells plumed to calculate the x-components of all the distin
between atoms 1, 2 and 3 (i.e. the vectors between atoms 1 and 2, atoms 1 and 3 and atoms 2 and 3).
The average of these quantities is then calculated.
\plumedfile
-d1: XDISTANCES GROUP=1-3 MEAN
+d1: XDISTANCES GROUP=1-3 MEAN
PRINT ARG=d1.mean
\endplumedfile
(See also \ref PRINT)
@@ -88,7 +88,7 @@ The following input tells plumed to calculate the y-component of the vector conn
the y-component of the vector connecting atom 1 to atom 2. The minimum of these two quantities is then
printed
\plumedfile
-d1: YDISTANCES ATOMS1=3,5 ATOMS2=1,2 MIN={BETA=0.1}
+d1: YDISTANCES ATOMS1=3,5 ATOMS2=1,2 MIN={BETA=0.1}
PRINT ARG=d1.min
\endplumedfile
(See also \ref PRINT).
@@ -135,7 +135,7 @@ The following input tells plumed to calculate the z-component of the vector conn
the z-component of the vector connecting atom 1 to atom 2. The minimum of these two quantities is then
printed
\plumedfile
-d1: ZDISTANCES ATOMS1=3,5 ATOMS2=1,2 MIN={BETA=0.1}
+d1: ZDISTANCES ATOMS1=3,5 ATOMS2=1,2 MIN={BETA=0.1}
PRINT ARG=d1.min
\endplumedfile
(See also \ref PRINT).
diff --git a/src/multicolvar/XYDistances.cpp b/src/multicolvar/XYDistances.cpp
index d05ca33e4..e286aeccc 100644
--- a/src/multicolvar/XYDistances.cpp
+++ b/src/multicolvar/XYDistances.cpp
@@ -44,7 +44,7 @@ to atom 5 projected in the xy-plane and the projection of the length of the vect
the vector connecting atom 1 to atom 2 in the xy-plane. The minimum of these two quantities is then
printed
\plumedfile
-d1: XYDISTANCES ATOMS1=3,5 ATOMS2=1,2 MIN={BETA=0.1}
+d1: XYDISTANCES ATOMS1=3,5 ATOMS2=1,2 MIN={BETA=0.1}
PRINT ARG=d1.min
\endplumedfile
(See also \ref PRINT).
@@ -66,7 +66,7 @@ to atom 5 projected in the xz-plane and the projection of the length of the vect
the vector connecting atom 1 to atom 2 in the xz-plane. The minimum of these two quantities is then
printed
\plumedfile
-d1: XZDISTANCES ATOMS1=3,5 ATOMS2=1,2 MIN={BETA=0.1}
+d1: XZDISTANCES ATOMS1=3,5 ATOMS2=1,2 MIN={BETA=0.1}
PRINT ARG=d1.min
\endplumedfile
(See also \ref PRINT).
@@ -88,7 +88,7 @@ to atom 5 in the yz-plane and the projection of the length of the vector
the vector connecting atom 1 to atom 2 in the yz-plane. The minimum of these two quantities is then
printed
\plumedfile
-d1: YZDISTANCES ATOMS1=3,5 ATOMS2=1,2 MIN={BETA=0.1}
+d1: YZDISTANCES ATOMS1=3,5 ATOMS2=1,2 MIN={BETA=0.1}
PRINT ARG=d1.min
\endplumedfile
(See also \ref PRINT).
diff --git a/src/multicolvar/XYTorsion.cpp b/src/multicolvar/XYTorsion.cpp
index 9f3bfdee3..8788ddeb0 100644
--- a/src/multicolvar/XYTorsion.cpp
+++ b/src/multicolvar/XYTorsion.cpp
@@ -42,7 +42,7 @@ Calculate the torsional angle around the x axis from the positive y direction.
The following input tells plumed to calculate the angle around the x direction between the positive y-axis and the vector connecting atom 3 to atom 5 and
the angle around the x direction between the positive y axis and the vector connecting atom 1 to atom 2. The minimum of these two quantities is then output
\plumedfile
-d1: XYTORSIONS ATOMS1=3,5 ATOMS2=1,2 BETWEEN={GAUSSIAN LOWER=0 UPPER=pi SMEAR=0.1}
+d1: XYTORSIONS ATOMS1=3,5 ATOMS2=1,2 BETWEEN={GAUSSIAN LOWER=0 UPPER=pi SMEAR=0.1}
PRINT ARG=d1.between
\endplumedfile
(See also \ref PRINT).
@@ -58,7 +58,7 @@ Calculate the torsional angle around the x axis from the positive z direction.
The following input tells plumed to calculate the angle around the x direction between the positive z-axis and the vector connecting atom 3 to atom 5 and
the angle around the x direction between the positive z direction and the vector connecting atom 1 to atom 2. The minimum of these two quantities is then output
\plumedfile
-d1: XZTORSIONS ATOMS1=3,5 ATOMS2=1,2 BETWEEN={GAUSSIAN LOWER=0 UPPER=pi SMEAR=0.1}
+d1: XZTORSIONS ATOMS1=3,5 ATOMS2=1,2 BETWEEN={GAUSSIAN LOWER=0 UPPER=pi SMEAR=0.1}
PRINT ARG=d1.*
\endplumedfile
(See also \ref PRINT).
@@ -74,7 +74,7 @@ Calculate the torsional angle around the y axis from the positive x direction.
The following input tells plumed to calculate the angle around the y direction between the positive x-direction and the vector connecting atom 3 to atom 5 and
the angle around the y direction between the positive x axis and the vector connecting atom 1 to atom 2. The minimum of these two quantities is then output
\plumedfile
-d1: YXTORSIONS ATOMS1=3,5 ATOMS2=1,2 BETWEEN={GAUSSIAN LOWER=0 UPPER=pi SMEAR=0.1}
+d1: YXTORSIONS ATOMS1=3,5 ATOMS2=1,2 BETWEEN={GAUSSIAN LOWER=0 UPPER=pi SMEAR=0.1}
PRINT ARG=d1.*
\endplumedfile
(See also \ref PRINT).
@@ -90,7 +90,7 @@ Calculate the torsional angle around the y axis from the positive z direction.
The following input tells plumed to calculate the angle around the y direction between the positive z-direction and the vector connecting atom 3 to atom 5 and
the angle around the y direction between the positive z direction and the vector connecting atom 1 to atom 2. The minimum of these two quantities is then output
\plumedfile
-d1: YZTORSIONS ATOMS1=3,5 ATOMS2=1,2 BETWEEN={GAUSSIAN LOWER=0 UPPER=pi SMEAR=0.1}
+d1: YZTORSIONS ATOMS1=3,5 ATOMS2=1,2 BETWEEN={GAUSSIAN LOWER=0 UPPER=pi SMEAR=0.1}
PRINT ARG=d1.*
\endplumedfile
(See also \ref PRINT).
@@ -106,7 +106,7 @@ Calculate the torsional angle around the z axis from the positive x direction.
The following input tells plumed to calculate the angle around the z direction between the positive x-direction and the vector connecting atom 3 to atom 5 and
the angle around the z direction between the positive x-direction and the vector connecting atom 1 to atom 2. The minimum of these two quantities is then output
\plumedfile
-d1: ZXTORSIONS ATOMS1=3,5 ATOMS2=1,2 BETWEEN={GAUSSIAN LOWER=0 UPPER=pi SMEAR=0.1}
+d1: ZXTORSIONS ATOMS1=3,5 ATOMS2=1,2 BETWEEN={GAUSSIAN LOWER=0 UPPER=pi SMEAR=0.1}
PRINT ARG=d1.*
\endplumedfile
(See also \ref PRINT).
diff --git a/src/ves/TD_Grid.cpp b/src/ves/TD_Grid.cpp
index 2c9f023ff..17d7cd768 100644
--- a/src/ves/TD_Grid.cpp
+++ b/src/ves/TD_Grid.cpp
@@ -78,7 +78,7 @@ file.
td: TD_GRID FILE=input-grid.data
\endplumedfile
-The input grid is then specified using the usual format employed by PLUMED an example of which
+The input grid is then specified using the usual format employed by PLUMED an example of which
is shown below:
\auxfile{input-grid.data}
--
GitLab
From 0b6e400adec48c94bb00a91523f67286f4d12251 Mon Sep 17 00:00:00 2001
From: Gareth Tribello <gareth.tribello@gmail.com>
Date: Tue, 23 Jul 2019 15:26:23 +0200
Subject: [PATCH 077/167] Added missing image from dimensionality reduction
tutorial
---
user-doc/figs/lugano-5-gismo.png | Bin 0 -> 136749 bytes
1 file changed, 0 insertions(+), 0 deletions(-)
create mode 100644 user-doc/figs/lugano-5-gismo.png
diff --git a/user-doc/figs/lugano-5-gismo.png b/user-doc/figs/lugano-5-gismo.png
new file mode 100644
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--
GitLab
From e55eda24f039f5c672b32dc93e262165181823c4 Mon Sep 17 00:00:00 2001
From: carlocamilloni <carlo.camilloni@gmail.com>
Date: Tue, 23 Jul 2019 15:42:50 +0200
Subject: [PATCH 078/167] lugano-6d
---
user-doc/figs/lugano-6d-gb.png | Bin 0 -> 74205 bytes
user-doc/tutorials/aa-lugano-6d.txt | 90 +
user-doc/tutorials/lugano-6d/GB1.mdp | 352 ++
user-doc/tutorials/lugano-6d/GB1.tpr | Bin 0 -> 162728 bytes
user-doc/tutorials/lugano-6d/GB1_native.pdb | 436 +++
user-doc/tutorials/lugano-6d/GB1_smog.top | 3820 +++++++++++++++++++
user-doc/tutorials/lugano-6d/GB1_start.gro | 439 +++
7 files changed, 5137 insertions(+)
create mode 100644 user-doc/figs/lugano-6d-gb.png
create mode 100644 user-doc/tutorials/aa-lugano-6d.txt
create mode 100644 user-doc/tutorials/lugano-6d/GB1.mdp
create mode 100644 user-doc/tutorials/lugano-6d/GB1.tpr
create mode 100644 user-doc/tutorials/lugano-6d/GB1_native.pdb
create mode 100644 user-doc/tutorials/lugano-6d/GB1_smog.top
create mode 100644 user-doc/tutorials/lugano-6d/GB1_start.gro
diff --git a/user-doc/figs/lugano-6d-gb.png b/user-doc/figs/lugano-6d-gb.png
new file mode 100644
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diff --git a/user-doc/tutorials/aa-lugano-6d.txt b/user-doc/tutorials/aa-lugano-6d.txt
new file mode 100644
index 000000000..63cc52a9b
--- /dev/null
+++ b/user-doc/tutorials/aa-lugano-6d.txt
@@ -0,0 +1,90 @@
+/**
+\page lugano-6d Trieste tutorial: Folding free energy for a protein described by a go-model
+
+\section lugano-6d-aims Aims
+
+The aim of this tutorial is to train users to
+learn the syntax of complex collective variables and use them to analyze
+MD trajectories of realistic biological systems and bias them with metadynamics.
+
+\section lugano-6d-objectives Objectives
+
+Once this tutorial is completed students will be able to:
+- Write the PLUMED input file to use complex CVs for analysis
+- Analyze trajectories and calculate the free energy of complex biological systems
+- Perform error analysis and evaluate convergence in realistic situations
+- Setup, run, and analyze metadynamics simulations of a complex system
+
+\section lugano-6d-resources Resources
+
+The \tarball{lugano-6d} for this tutorial contains the following files:
+- GB1.tpr: a GROMACS run file to perform MD simulation of GB1
+- GB1_native.pdb: a PDB file for the folded structure of GB1
+- GB1_smog.top: the GROMACS topology file
+- GB1.mdp: the gromacs simulation parameters file
+- GB1_start.gro: the starting configuration of the simulation
+
+\section lugano-6d-intro Introduction
+
+In this tutorial we propose exercises on the protein G B1 domain described using a structure-based potential obtained using SMOG (smog-server.org)
+
+\section lugano-6d-ex-1 Exercise 1: Protein G folding simulations
+GB1 is a small protein domain with a simple beta-alpha-beta fold. It is a well studied protein that folds on the millisecond time scale.
+Here we use a structure based potential and well-tempered metadynamics to study the free energy of folding and unfolding.
+In the TARBALL of this exercise we provide the files needed to run the simulation, the user should write the plumed input file needed
+to bias the sampling.
+
+\anchor lugano-6d-pgb
+\image html lugano-6d-gb.png "The crystal structure of the protein G B1 domain"
+
+The users are expected to:
+- setup and perform a well-tempered metadynamics simulation
+- evaluate convergence and error calculation of the metadynamics simulation
+- calculate the free energy difference between the folded and unfolded state of this protein
+- evaluate the robustness of the former by reweighting the resulting free energy as function of different CVs
+
+The users are free to choose his/her favorite CVs and they are encouraged to use the
+on-line manual to create their own PLUMED input file.
+However, we encourage all the users to experiment at least with the following CVs to characterize
+the free-energy landscape of GB1:
+
+- \ref RMSD with respect to the folded state
+- \ref DRMSD with respect to the folded state
+- \ref GYRATION
+- \ref ALPHABETA
+- \ref DIHCOR
+
+Unfortunately secondary structure collective variables cannot be used in this case because the model does not include hydrogens.
+
+The users should first perform a preliminary simulations and use this to select one or more CV to be later employed for a \ref METAD or \ref RESTRAINT (umbrella sampling) simulation.
+Once you are satisfied by the convergence of your simulation, you can use one of the reweighting algorithms proposed
+to evaluate the free-energy difference between folded and unfolded state as a function of multiple collective variables.
+
+\plumedfile
+#this allows you to use short-cut for dihedral angles
+MOLINFO STRUCTURE=GB1_native.pdb
+
+#add here the collective variables you want to bias
+
+#add here the RESTRAINT or METAD bias, remember that for METAD you need to set: one SIGMA per CV, one single HEIGHT, one BIASFACTOR and one PACE.
+#Using GRIDS can increase the performances, so set a as many GRID_MIN and GRID_MAX as the number of CVs with reasonable ranges
+#(i.e an RMSD will range between 0 and 3, while ALPHABETA and DIHCOR will range between 0 and N of dihedrals).
+
+#add here the printing and/or other analyssi
+
+\endplumedfile
+
+\section lugano-6d-conclusions Conclusions
+
+In summary, in this tutorial you should have learned how to use PLUMED to:
+- Analyze trajectories of realistic biological systems using complex CVs
+- Extract conformations that correspond to local free-energy minima
+- Apply block analysis to estimate error in the reconstructed free-energy profiles
+- Calculate ensemble averages of experimental CVs
+- Reweight well-tempered metadynamics simulations
+
+*/
+
+link: @subpage lugano-6d
+
+description: This tutorial propose a more complex case to test your own skill with a more realistic example
diff --git a/user-doc/tutorials/lugano-6d/GB1.mdp b/user-doc/tutorials/lugano-6d/GB1.mdp
new file mode 100644
index 000000000..edf690d99
--- /dev/null
+++ b/user-doc/tutorials/lugano-6d/GB1.mdp
@@ -0,0 +1,352 @@
+;
+; File 'mdout.mdp' was generated
+; By user: jn12 (49673)
+; On host: smogger.rice.edu
+; At date: Sun Jun 21 14:04:41 2015
+;
+
+; VARIOUS PREPROCESSING OPTIONS
+; Preprocessor information: use cpp syntax.
+; e.g.: -I/home/joe/doe -I/home/mary/roe
+include =
+; e.g.: -DPOSRES -DFLEXIBLE (note these variable names are case sensitive)
+define =
+
+; RUN CONTROL PARAMETERS
+integrator = sd
+; Start time and timestep in ps
+tinit = 0
+dt = 0.002
+nsteps = 1000000
+; For exact run continuation or redoing part of a run
+init-step = 0
+; Part index is updated automatically on checkpointing (keeps files separate)
+simulation-part = 1
+; mode for center of mass motion removal
+comm_mode = none
+; number of steps for center of mass motion removal
+nstcomm = 50
+; group(s) for center of mass motion removal
+comm-grps =
+
+; LANGEVIN DYNAMICS OPTIONS
+; Friction coefficient (amu/ps) and random seed
+bd-fric = 0
+ld-seed = -1
+
+; ENERGY MINIMIZATION OPTIONS
+; Force tolerance and initial step-size
+emtol = 10
+emstep = 0.01
+; Max number of iterations in relax-shells
+niter = 20
+; Step size (ps^2) for minimization of flexible constraints
+fcstep = 0
+; Frequency of steepest descents steps when doing CG
+nstcgsteep = 1000
+nbfgscorr = 10
+
+; TEST PARTICLE INSERTION OPTIONS
+rtpi = 0.05
+
+; OUTPUT CONTROL OPTIONS
+; Output frequency for coords (x), velocities (v) and forces (f)
+nstxout = 0
+nstvout = 0
+nstfout = 0
+; Output frequency for energies to log file and energy file
+nstlog = 5000
+nstcalcenergy = 100
+nstenergy = 5000
+; Output frequency and precision for .xtc file
+nstxout-compressed = 1000
+compressed-x-precision = 1000
+; This selects the subset of atoms for the compressed
+; trajectory file. You can select multiple groups. By
+; default, all atoms will be written.
+compressed-x-grps = system
+; Selection of energy groups
+energygrps = system
+
+; NEIGHBORSEARCHING PARAMETERS
+; cut-off scheme (Verlet: particle based cut-offs, group: using charge groups)
+cutoff-scheme = verlet
+; nblist update frequency
+nstlist = 50
+; ns algorithm (simple or grid)
+ns_type = grid
+; Periodic boundary conditions: xyz, no, xy
+pbc = xyz
+periodic-molecules = no
+; Allowed energy error due to the Verlet buffer in kJ/mol/ps per atom,
+; a value of -1 means: use rlist
+verlet-buffer-tolerance = 0.005
+; nblist cut-off
+rlist = 1.0
+; long-range cut-off for switched potentials
+rlistlong = -1
+nstcalclr = -1
+
+; OPTIONS FOR ELECTROSTATICS AND VDW
+; Method for doing electrostatics
+coulombtype = Cut-off
+coulomb-modifier = Potential-shift-Verlet
+rcoulomb-switch = 0
+rcoulomb = 1.0
+; Relative dielectric constant for the medium and the reaction field
+epsilon-r = 1
+epsilon-rf = 0
+; Method for doing Van der Waals
+vdw-type = Cut-off
+vdw-modifier = Potential-shift-Verlet
+; cut-off lengths
+rvdw-switch = 0
+rvdw = 1.0
+; Apply long range dispersion corrections for Energy and Pressure
+DispCorr = No
+; Extension of the potential lookup tables beyond the cut-off
+table-extension = 20
+; Separate tables between energy group pairs
+energygrp-table =
+; Spacing for the PME/PPPM FFT grid
+fourierspacing = 0.12
+; FFT grid size, when a value is 0 fourierspacing will be used
+fourier-nx = 0
+fourier-ny = 0
+fourier-nz = 0
+; EWALD/PME/PPPM parameters
+pme-order = 4
+ewald-rtol = 1e-05
+ewald-rtol-lj = 0.001
+lj-pme-comb-rule = Geometric
+ewald-geometry = 3d
+epsilon-surface = 0
+
+; IMPLICIT SOLVENT ALGORITHM
+implicit-solvent = No
+
+; GENERALIZED BORN ELECTROSTATICS
+; Algorithm for calculating Born radii
+gb-algorithm = Still
+; Frequency of calculating the Born radii inside rlist
+nstgbradii = 1
+; Cutoff for Born radii calculation; the contribution from atoms
+; between rlist and rgbradii is updated every nstlist steps
+rgbradii = 1
+; Dielectric coefficient of the implicit solvent
+gb-epsilon-solvent = 80
+; Salt concentration in M for Generalized Born models
+gb-saltconc = 0
+; Scaling factors used in the OBC GB model. Default values are OBC(II)
+gb-obc-alpha = 1
+gb-obc-beta = 0.8
+gb-obc-gamma = 4.85
+gb-dielectric-offset = 0.009
+sa-algorithm = Ace-approximation
+; Surface tension (kJ/mol/nm^2) for the SA (nonpolar surface) part of GBSA
+; The value -1 will set default value for Still/HCT/OBC GB-models.
+sa-surface-tension = -1
+
+; OPTIONS FOR WEAK COUPLING ALGORITHMS
+; Temperature coupling
+tcoupl = No
+nsttcouple = -1
+nh-chain-length = 10
+print-nose-hoover-chain-variables = no
+; Groups to couple separately
+tc-grps = system
+; Time constant (ps) and reference temperature (K)
+tau_t = 2.0
+ref_t = 115
+; pressure coupling
+Pcoupl = no
+pcoupltype = Isotropic
+nstpcouple = -1
+; Time constant (ps), compressibility (1/bar) and reference P (bar)
+tau-p = 1
+compressibility =
+ref-p =
+; Scaling of reference coordinates, No, All or COM
+refcoord-scaling = No
+
+; OPTIONS FOR QMMM calculations
+QMMM = no
+; Groups treated Quantum Mechanically
+QMMM-grps =
+; QM method
+QMmethod =
+; QMMM scheme
+QMMMscheme = normal
+; QM basisset
+QMbasis =
+; QM charge
+QMcharge =
+; QM multiplicity
+QMmult =
+; Surface Hopping
+SH =
+; CAS space options
+CASorbitals =
+CASelectrons =
+SAon =
+SAoff =
+SAsteps =
+; Scale factor for MM charges
+MMChargeScaleFactor = 1
+; Optimization of QM subsystem
+bOPT =
+bTS =
+
+; SIMULATED ANNEALING
+; Type of annealing for each temperature group (no/single/periodic)
+annealing =
+; Number of time points to use for specifying annealing in each group
+annealing-npoints =
+; List of times at the annealing points for each group
+annealing-time =
+; Temp. at each annealing point, for each group.
+annealing-temp =
+
+; GENERATE VELOCITIES FOR STARTUP RUN
+gen_vel = yes
+gen_temp = 115
+gen_seed = -1
+
+; OPTIONS FOR BONDS
+constraints = all-bonds
+; Type of constraint algorithm
+constraint-algorithm = Lincs
+; Do not constrain the start configuration
+continuation = no
+; Use successive overrelaxation to reduce the number of shake iterations
+Shake-SOR = no
+; Relative tolerance of shake
+shake-tol = 0.0001
+; Highest order in the expansion of the constraint coupling matrix
+lincs-order = 4
+; Number of iterations in the final step of LINCS. 1 is fine for
+; normal simulations, but use 2 to conserve energy in NVE runs.
+; For energy minimization with constraints it should be 4 to 8.
+lincs-iter = 2
+; Lincs will write a warning to the stderr if in one step a bond
+; rotates over more degrees than
+lincs-warnangle = 30
+; Convert harmonic bonds to morse potentials
+morse = no
+
+; ENERGY GROUP EXCLUSIONS
+; Pairs of energy groups for which all non-bonded interactions are excluded
+energygrp-excl =
+
+; WALLS
+; Number of walls, type, atom types, densities and box-z scale factor for Ewald
+nwall = 0
+wall-type = 9-3
+wall-r-linpot = -1
+wall-atomtype =
+wall-density =
+wall-ewald-zfac = 3
+
+; COM PULLING
+; Pull type: no, umbrella, constraint or constant-force
+pull = no
+
+; ENFORCED ROTATION
+; Enforced rotation: No or Yes
+rotation = no
+
+; Group to display and/or manipulate in interactive MD session
+IMD-group =
+
+; NMR refinement stuff
+; Distance restraints type: No, Simple or Ensemble
+disre = No
+; Force weighting of pairs in one distance restraint: Conservative or Equal
+disre-weighting = Conservative
+; Use sqrt of the time averaged times the instantaneous violation
+disre-mixed = no
+disre-fc = 1000
+disre-tau = 0
+; Output frequency for pair distances to energy file
+nstdisreout = 100
+; Orientation restraints: No or Yes
+orire = no
+; Orientation restraints force constant and tau for time averaging
+orire-fc = 0
+orire-tau = 0
+orire-fitgrp =
+; Output frequency for trace(SD) and S to energy file
+nstorireout = 100
+
+; Free energy variables
+free-energy = no
+couple-moltype =
+couple-lambda0 = vdw-q
+couple-lambda1 = vdw-q
+couple-intramol = no
+init-lambda = -1
+init-lambda-state = -1
+delta-lambda = 0
+nstdhdl = 50
+fep-lambdas =
+mass-lambdas =
+coul-lambdas =
+vdw-lambdas =
+bonded-lambdas =
+restraint-lambdas =
+temperature-lambdas =
+calc-lambda-neighbors = 1
+init-lambda-weights =
+dhdl-print-energy = no
+sc-alpha = 0
+sc-power = 1
+sc-r-power = 6
+sc-sigma = 0.3
+sc-coul = no
+separate-dhdl-file = yes
+dhdl-derivatives = yes
+dh_hist_size = 0
+dh_hist_spacing = 0.1
+
+; Non-equilibrium MD stuff
+acc-grps =
+accelerate =
+freezegrps =
+freezedim =
+cos-acceleration = 0
+deform =
+
+; simulated tempering variables
+simulated-tempering = no
+simulated-tempering-scaling = geometric
+sim-temp-low = 300
+sim-temp-high = 300
+
+; Electric fields
+; Format is number of terms (int) and for all terms an amplitude (real)
+; and a phase angle (real)
+E-x =
+E-xt =
+E-y =
+E-yt =
+E-z =
+E-zt =
+
+; Ion/water position swapping for computational electrophysiology setups
+; Swap positions along direction: no, X, Y, Z
+swapcoords = no
+
+; AdResS parameters
+adress = no
+
+; User defined thingies
+user1-grps =
+user2-grps =
+userint1 = 0
+userint2 = 0
+userint3 = 0
+userint4 = 0
+userreal1 = 0
+userreal2 = 0
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diff --git a/user-doc/tutorials/lugano-6d/GB1.tpr b/user-doc/tutorials/lugano-6d/GB1.tpr
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zx@#RCPZPecGnHJ@TCi~y=Ww(1q0IC1F`-V4ZhZ2iB)(-utaPn!Q$Bsz03qP@Mdngr
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zH9Pi>FZl9N2%gtRlQObAFFAJ%XGv>>SfdExNplBYH94GB?me9~c@@RG9G=am-%8<$
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z_tp$->L#>%QBk9DYQmh-TeDhgo@#st%;Or9t&)p<yR6)|eWk5ET%{X*Yq2ZwPX+5G
zLxe52o->WxA#3*oySdQrM|P=~l9XP)hgfF+H&&~;nJ}U=(@yt{<aQUDWw$t+CIqcM
z$X4cj-~$i-qX~OnnK$3RkDK{7)#m&YBkXRGA>EJ760S|Wz?t_`UViUGezN~p-eXl?
zHa_>5lv(pAcbqz#RsU+ioAB>Keyx5i#;qvZKf{^ri1FePPtObQkCbMIpFWk|*ICY^
z+U;XrKT>&cMroE@_lR(2;bh^#^b?wQ$D4AG`8x&g+Z}~1FG_0XZ*9ixZ$>lsBX>ok
z(fGc@&!3X=UHLBJ&z1i^b2&-%8lRoUhba4=IH_AJf`2~x3GPebD@*t<+3Fv9E$_*T
zY}|x?=iY41?}l&nbl!Zq6m!N0a3T1Sb>d2&?^M?4_J3aMutqjfv?c!-D{J(sOVod7
z8GIAhw`pTtX<-(vb7%Pb;ea3AtA0${H$J?rlWWB}s<r>QrO&V`3v{oxrL6zIxOO<Z
zw;JgsoBXvw3&vtLKExUx9-%`h9Lg_QMmYT_doqu|YN9;oe$@G$WZeLt2d%4Y8CCvy
zXJlkz^PfM+`F}tCJbhXz_x}&Bir;jVrP~N+qb`r|clQ6E#;68}Px?`giiK37<o*8x
DNA{l2
literal 0
HcmV?d00001
diff --git a/user-doc/tutorials/lugano-6d/GB1_native.pdb b/user-doc/tutorials/lugano-6d/GB1_native.pdb
new file mode 100644
index 000000000..a81ad5e1a
--- /dev/null
+++ b/user-doc/tutorials/lugano-6d/GB1_native.pdb
@@ -0,0 +1,436 @@
+ATOM 1 N MET 1 12.970 18.510 30.950 1.00 1.00
+ATOM 2 CA MET 1 13.940 18.530 29.840 1.00 1.00
+ATOM 3 C MET 1 13.140 18.690 28.520 1.00 1.00
+ATOM 4 O MET 1 12.010 18.220 28.400 1.00 1.00
+ATOM 5 CB MET 1 14.730 17.220 29.880 1.00 1.00
+ATOM 6 CG MET 1 15.740 16.980 28.740 1.00 1.00
+ATOM 7 SD MET 1 17.380 17.020 29.360 1.00 1.00
+ATOM 8 CE MET 1 17.170 16.060 30.820 1.00 1.00
+ATOM 9 N THR 2 13.720 19.410 27.570 1.00 1.00
+ATOM 10 CA THR 2 13.090 19.660 26.280 1.00 1.00
+ATOM 11 C THR 2 13.560 18.630 25.300 1.00 1.00
+ATOM 12 O THR 2 14.760 18.430 25.120 1.00 1.00
+ATOM 13 CB THR 2 13.530 20.980 25.670 1.00 1.00
+ATOM 14 OG1 THR 2 13.310 22.020 26.630 1.00 1.00
+ATOM 15 CG2 THR 2 12.700 21.280 24.410 1.00 1.00
+ATOM 16 N TYR 3 12.570 18.050 24.640 1.00 1.00
+ATOM 17 CA TYR 3 12.730 17.030 23.610 1.00 1.00
+ATOM 18 C TYR 3 12.110 17.640 22.320 1.00 1.00
+ATOM 19 O TYR 3 11.170 18.450 22.360 1.00 1.00
+ATOM 20 CB TYR 3 11.910 15.810 24.040 1.00 1.00
+ATOM 21 CG TYR 3 12.500 15.090 25.200 1.00 1.00
+ATOM 22 CD1 TYR 3 13.560 14.280 25.010 1.00 1.00
+ATOM 23 CD2 TYR 3 12.050 15.320 26.490 1.00 1.00
+ATOM 24 CE1 TYR 3 14.210 13.690 26.060 1.00 1.00
+ATOM 25 CE2 TYR 3 12.660 14.740 27.570 1.00 1.00
+ATOM 26 CZ TYR 3 13.770 13.910 27.320 1.00 1.00
+ATOM 27 OH TYR 3 14.480 13.300 28.340 1.00 1.00
+ATOM 28 N LYS 4 12.630 17.220 21.180 1.00 1.00
+ATOM 29 CA LYS 4 12.180 17.660 19.890 1.00 1.00
+ATOM 30 C LYS 4 11.680 16.470 19.090 1.00 1.00
+ATOM 31 O LYS 4 12.150 15.340 19.240 1.00 1.00
+ATOM 32 CB LYS 4 13.380 18.250 19.100 1.00 1.00
+ATOM 33 CG LYS 4 12.950 19.040 17.860 1.00 1.00
+ATOM 34 CD LYS 4 14.120 19.490 16.980 1.00 1.00
+ATOM 35 CE LYS 4 14.180 21.060 16.750 1.00 1.00
+ATOM 36 NZ LYS 4 12.930 21.820 16.300 1.00 1.00
+ATOM 37 N LEU 5 10.770 16.760 18.160 1.00 1.00
+ATOM 38 CA LEU 5 10.250 15.790 17.220 1.00 1.00
+ATOM 39 C LEU 5 10.360 16.410 15.780 1.00 1.00
+ATOM 40 O LEU 5 9.920 17.540 15.550 1.00 1.00
+ATOM 41 CB LEU 5 8.770 15.470 17.510 1.00 1.00
+ATOM 42 CG LEU 5 8.060 14.610 16.410 1.00 1.00
+ATOM 43 CD1 LEU 5 8.630 13.160 16.370 1.00 1.00
+ATOM 44 CD2 LEU 5 6.580 14.520 16.660 1.00 1.00
+ATOM 45 N ILE 6 10.990 15.690 14.860 1.00 1.00
+ATOM 46 CA ILE 6 11.080 16.100 13.480 1.00 1.00
+ATOM 47 C ILE 6 10.050 15.230 12.750 1.00 1.00
+ATOM 48 O ILE 6 10.070 14.020 12.890 1.00 1.00
+ATOM 49 CB ILE 6 12.480 15.880 12.920 1.00 1.00
+ATOM 50 CG1 ILE 6 13.450 16.790 13.680 1.00 1.00
+ATOM 51 CG2 ILE 6 12.520 16.270 11.430 1.00 1.00
+ATOM 52 CD1 ILE 6 14.840 16.500 13.280 1.00 1.00
+ATOM 53 N LEU 7 9.090 15.850 12.090 1.00 1.00
+ATOM 54 CA LEU 7 8.010 15.160 11.390 1.00 1.00
+ATOM 55 C LEU 7 8.310 15.180 9.900 1.00 1.00
+ATOM 56 O LEU 7 8.580 16.230 9.290 1.00 1.00
+ATOM 57 CB LEU 7 6.690 15.900 11.600 1.00 1.00
+ATOM 58 CG LEU 7 6.150 16.010 13.030 1.00 1.00
+ATOM 59 CD1 LEU 7 5.650 17.410 13.280 1.00 1.00
+ATOM 60 CD2 LEU 7 5.040 14.950 13.250 1.00 1.00
+ATOM 61 N ASN 8 8.380 14.020 9.320 1.00 1.00
+ATOM 62 CA ASN 8 8.630 13.970 7.910 1.00 1.00
+ATOM 63 C ASN 8 7.580 13.040 7.320 1.00 1.00
+ATOM 64 O ASN 8 7.880 11.920 6.940 1.00 1.00
+ATOM 65 CB ASN 8 10.030 13.490 7.680 1.00 1.00
+ATOM 66 CG ASN 8 10.270 13.210 6.230 1.00 1.00
+ATOM 67 OD1 ASN 8 10.130 14.100 5.390 1.00 1.00
+ATOM 68 ND2 ASN 8 10.500 11.960 5.900 1.00 1.00
+ATOM 69 N GLY 9 6.310 13.410 7.480 1.00 1.00
+ATOM 70 CA GLY 9 5.210 12.640 6.970 1.00 1.00
+ATOM 71 C GLY 9 4.910 12.990 5.510 1.00 1.00
+ATOM 72 O GLY 9 5.570 13.840 4.930 1.00 1.00
+ATOM 73 N LYS 10 3.920 12.340 4.910 1.00 1.00
+ATOM 74 CA LYS 10 3.590 12.600 3.500 1.00 1.00
+ATOM 75 C LYS 10 2.910 13.960 3.390 1.00 1.00
+ATOM 76 O LYS 10 3.170 14.710 2.430 1.00 1.00
+ATOM 77 CB LYS 10 2.610 11.570 2.910 1.00 1.00
+ATOM 78 CG LYS 10 2.910 10.140 3.210 1.00 1.00
+ATOM 79 CD LYS 10 1.960 9.180 2.460 1.00 1.00
+ATOM 80 CE LYS 10 0.440 9.230 2.860 1.00 1.00
+ATOM 81 NZ LYS 10 -0.450 10.380 2.320 1.00 1.00
+ATOM 82 N THR 11 2.100 14.250 4.410 1.00 1.00
+ATOM 83 CA THR 11 1.290 15.470 4.540 1.00 1.00
+ATOM 84 C THR 11 1.720 16.510 5.590 1.00 1.00
+ATOM 85 O THR 11 1.570 17.680 5.330 1.00 1.00
+ATOM 86 CB THR 11 -0.180 15.080 4.830 1.00 1.00
+ATOM 87 OG1 THR 11 -0.810 14.770 3.580 1.00 1.00
+ATOM 88 CG2 THR 11 -0.940 16.220 5.480 1.00 1.00
+ATOM 89 N LEU 12 2.200 16.090 6.760 1.00 1.00
+ATOM 90 CA LEU 12 2.620 17.020 7.790 1.00 1.00
+ATOM 91 C LEU 12 4.150 16.950 7.890 1.00 1.00
+ATOM 92 O LEU 12 4.720 15.880 8.030 1.00 1.00
+ATOM 93 CB LEU 12 2.050 16.590 9.110 1.00 1.00
+ATOM 94 CG LEU 12 1.660 17.530 10.260 1.00 1.00
+ATOM 95 CD1 LEU 12 1.510 16.690 11.540 1.00 1.00
+ATOM 96 CD2 LEU 12 2.640 18.670 10.370 1.00 1.00
+ATOM 97 N LYS 13 4.790 18.110 7.810 1.00 1.00
+ATOM 98 CA LYS 13 6.240 18.280 7.900 1.00 1.00
+ATOM 99 C LYS 13 6.600 19.430 8.880 1.00 1.00
+ATOM 100 O LYS 13 5.910 20.420 8.910 1.00 1.00
+ATOM 101 CB LYS 13 6.810 18.600 6.520 1.00 1.00
+ATOM 102 CG LYS 13 6.740 17.390 5.530 1.00 1.00
+ATOM 103 CD LYS 13 7.840 17.510 4.510 1.00 1.00
+ATOM 104 CE LYS 13 8.050 16.220 3.670 1.00 1.00
+ATOM 105 NZ LYS 13 6.800 15.840 3.090 1.00 1.00
+ATOM 106 N GLY 14 7.710 19.310 9.600 1.00 1.00
+ATOM 107 CA GLY 14 8.150 20.350 10.510 1.00 1.00
+ATOM 108 C GLY 14 8.790 19.830 11.800 1.00 1.00
+ATOM 109 O GLY 14 9.300 18.710 11.800 1.00 1.00
+ATOM 110 N GLU 15 8.810 20.640 12.870 1.00 1.00
+ATOM 111 CA GLU 15 9.430 20.300 14.170 1.00 1.00
+ATOM 112 C GLU 15 8.600 20.870 15.250 1.00 1.00
+ATOM 113 O GLU 15 8.080 21.960 15.080 1.00 1.00
+ATOM 114 CB GLU 15 10.720 21.060 14.400 1.00 1.00
+ATOM 115 CG GLU 15 11.690 20.930 13.340 1.00 1.00
+ATOM 116 CD GLU 15 12.920 21.750 13.630 1.00 1.00
+ATOM 117 OE1 GLU 15 12.770 22.950 14.010 1.00 1.00
+ATOM 118 OE2 GLU 15 14.040 21.170 13.560 1.00 1.00
+ATOM 119 N THR 16 8.500 20.130 16.360 1.00 1.00
+ATOM 120 CA THR 16 7.800 20.580 17.590 1.00 1.00
+ATOM 121 C THR 16 8.600 20.130 18.790 1.00 1.00
+ATOM 122 O THR 16 9.450 19.230 18.700 1.00 1.00
+ATOM 123 CB THR 16 6.420 20.020 17.890 1.00 1.00
+ATOM 124 OG1 THR 16 6.250 18.720 17.340 1.00 1.00
+ATOM 125 CG2 THR 16 5.410 20.930 17.470 1.00 1.00
+ATOM 126 N THR 17 8.320 20.730 19.930 1.00 1.00
+ATOM 127 CA THR 17 9.060 20.310 21.100 1.00 1.00
+ATOM 128 C THR 17 8.070 20.070 22.200 1.00 1.00
+ATOM 129 O THR 17 6.870 20.260 22.040 1.00 1.00
+ATOM 130 CB THR 17 10.080 21.390 21.510 1.00 1.00
+ATOM 131 OG1 THR 17 9.370 22.540 21.930 1.00 1.00
+ATOM 132 CG2 THR 17 10.980 21.780 20.360 1.00 1.00
+ATOM 133 N THR 18 8.560 19.530 23.290 1.00 1.00
+ATOM 134 CA THR 18 7.740 19.310 24.470 1.00 1.00
+ATOM 135 C THR 18 8.690 19.190 25.670 1.00 1.00
+ATOM 136 O THR 18 9.880 19.020 25.510 1.00 1.00
+ATOM 137 CB THR 18 6.810 18.020 24.370 1.00 1.00
+ATOM 138 OG1 THR 18 5.840 18.120 25.410 1.00 1.00
+ATOM 139 CG2 THR 18 7.600 16.670 24.590 1.00 1.00
+ATOM 140 N GLU 19 8.170 19.470 26.850 1.00 1.00
+ATOM 141 CA GLU 19 8.910 19.330 28.090 1.00 1.00
+ATOM 142 C GLU 19 8.420 18.020 28.650 1.00 1.00
+ATOM 143 O GLU 19 7.220 17.770 28.690 1.00 1.00
+ATOM 144 CB GLU 19 8.480 20.360 29.130 1.00 1.00
+ATOM 145 CG GLU 19 8.490 21.750 28.660 1.00 1.00
+ATOM 146 CD GLU 19 9.860 22.240 28.310 1.00 1.00
+ATOM 147 OE1 GLU 19 10.750 22.040 29.160 1.00 1.00
+ATOM 148 OE2 GLU 19 10.050 22.860 27.210 1.00 1.00
+ATOM 149 N ALA 20 9.350 17.210 29.140 1.00 1.00
+ATOM 150 CA ALA 20 8.980 15.930 29.750 1.00 1.00
+ATOM 151 C ALA 20 10.070 15.610 30.760 1.00 1.00
+ATOM 152 O ALA 20 11.190 16.120 30.690 1.00 1.00
+ATOM 153 CB ALA 20 8.860 14.820 28.710 1.00 1.00
+ATOM 154 N VAL 21 9.700 14.800 31.740 1.00 1.00
+ATOM 155 CA VAL 21 10.640 14.410 32.790 1.00 1.00
+ATOM 156 C VAL 21 11.690 13.490 32.190 1.00 1.00
+ATOM 157 O VAL 21 12.870 13.630 32.490 1.00 1.00
+ATOM 158 CB VAL 21 9.880 13.680 33.930 1.00 1.00
+ATOM 159 CG1 VAL 21 8.550 14.520 34.310 1.00 1.00
+ATOM 160 CG2 VAL 21 9.490 12.250 33.490 1.00 1.00
+ATOM 161 N ASP 22 11.280 12.590 31.280 1.00 1.00
+ATOM 162 CA ASP 22 12.220 11.680 30.660 1.00 1.00
+ATOM 163 C ASP 22 11.860 11.330 29.220 1.00 1.00
+ATOM 164 O ASP 22 10.820 11.700 28.730 1.00 1.00
+ATOM 165 CB ASP 22 12.370 10.400 31.500 1.00 1.00
+ATOM 166 CG ASP 22 11.140 9.510 31.520 1.00 1.00
+ATOM 167 OD1 ASP 22 10.030 9.930 31.190 1.00 1.00
+ATOM 168 OD2 ASP 22 11.280 8.350 31.890 1.00 1.00
+ATOM 169 N ALA 23 12.670 10.490 28.600 1.00 1.00
+ATOM 170 CA ALA 23 12.450 10.120 27.230 1.00 1.00
+ATOM 171 C ALA 23 11.260 9.260 26.940 1.00 1.00
+ATOM 172 O ALA 23 10.660 9.460 25.920 1.00 1.00
+ATOM 173 CB ALA 23 13.710 9.530 26.600 1.00 1.00
+ATOM 174 N ALA 24 10.850 8.380 27.840 1.00 1.00
+ATOM 175 CA ALA 24 9.680 7.540 27.580 1.00 1.00
+ATOM 176 C ALA 24 8.400 8.350 27.690 1.00 1.00
+ATOM 177 O ALA 24 7.360 8.040 27.080 1.00 1.00
+ATOM 178 CB ALA 24 9.640 6.390 28.600 1.00 1.00
+ATOM 179 N THR 25 8.440 9.400 28.480 1.00 1.00
+ATOM 180 CA THR 25 7.250 10.210 28.620 1.00 1.00
+ATOM 181 C THR 25 7.090 11.060 27.380 1.00 1.00
+ATOM 182 O THR 25 5.960 11.260 26.900 1.00 1.00
+ATOM 183 CB THR 25 7.320 11.090 29.870 1.00 1.00
+ATOM 184 OG1 THR 25 7.510 10.240 31.010 1.00 1.00
+ATOM 185 CG2 THR 25 6.030 11.790 30.090 1.00 1.00
+ATOM 186 N ALA 26 8.200 11.600 26.880 1.00 1.00
+ATOM 187 CA ALA 26 8.150 12.440 25.680 1.00 1.00
+ATOM 188 C ALA 26 7.710 11.630 24.420 1.00 1.00
+ATOM 189 O ALA 26 6.940 12.110 23.580 1.00 1.00
+ATOM 190 CB ALA 26 9.460 13.160 25.470 1.00 1.00
+ATOM 191 N GLU 27 8.150 10.380 24.340 1.00 1.00
+ATOM 192 CA GLU 27 7.820 9.450 23.250 1.00 1.00
+ATOM 193 C GLU 27 6.310 9.170 23.270 1.00 1.00
+ATOM 194 O GLU 27 5.670 9.070 22.250 1.00 1.00
+ATOM 195 CB GLU 27 8.570 8.140 23.440 1.00 1.00
+ATOM 196 CG GLU 27 8.520 7.310 22.200 1.00 1.00
+ATOM 197 CD GLU 27 8.630 5.840 22.500 1.00 1.00
+ATOM 198 OE1 GLU 27 9.620 5.400 23.080 1.00 1.00
+ATOM 199 OE2 GLU 27 7.740 5.090 22.130 1.00 1.00
+ATOM 200 N LYS 28 5.740 9.140 24.460 1.00 1.00
+ATOM 201 CA LYS 28 4.310 8.920 24.680 1.00 1.00
+ATOM 202 C LYS 28 3.510 10.060 24.080 1.00 1.00
+ATOM 203 O LYS 28 2.560 9.840 23.320 1.00 1.00
+ATOM 204 CB LYS 28 4.030 8.930 26.200 1.00 1.00
+ATOM 205 CG LYS 28 3.240 7.790 26.720 1.00 1.00
+ATOM 206 CD LYS 28 3.370 7.850 28.260 1.00 1.00
+ATOM 207 CE LYS 28 4.840 7.590 28.790 1.00 1.00
+ATOM 208 NZ LYS 28 5.000 7.900 30.270 1.00 1.00
+ATOM 209 N VAL 29 3.810 11.270 24.510 1.00 1.00
+ATOM 210 CA VAL 29 3.070 12.380 23.980 1.00 1.00
+ATOM 211 C VAL 29 3.320 12.570 22.460 1.00 1.00
+ATOM 212 O VAL 29 2.400 12.980 21.750 1.00 1.00
+ATOM 213 CB VAL 29 3.280 13.700 24.770 1.00 1.00
+ATOM 214 CG1 VAL 29 2.660 14.910 24.040 1.00 1.00
+ATOM 215 CG2 VAL 29 2.730 13.590 26.070 1.00 1.00
+ATOM 216 N PHE 30 4.550 12.320 21.970 1.00 1.00
+ATOM 217 CA PHE 30 4.840 12.490 20.530 1.00 1.00
+ATOM 218 C PHE 30 4.080 11.470 19.690 1.00 1.00
+ATOM 219 O PHE 30 3.480 11.800 18.680 1.00 1.00
+ATOM 220 CB PHE 30 6.350 12.500 20.260 1.00 1.00
+ATOM 221 CG PHE 30 7.040 13.800 20.670 1.00 1.00
+ATOM 222 CD1 PHE 30 6.400 15.040 20.580 1.00 1.00
+ATOM 223 CD2 PHE 30 8.380 13.820 21.060 1.00 1.00
+ATOM 224 CE1 PHE 30 7.110 16.240 20.870 1.00 1.00
+ATOM 225 CE2 PHE 30 9.030 15.020 21.330 1.00 1.00
+ATOM 226 CZ PHE 30 8.420 16.200 21.240 1.00 1.00
+ATOM 227 N LYS 31 4.010 10.240 20.160 1.00 1.00
+ATOM 228 CA LYS 31 3.250 9.230 19.460 1.00 1.00
+ATOM 229 C LYS 31 1.750 9.610 19.370 1.00 1.00
+ATOM 230 O LYS 31 1.180 9.470 18.300 1.00 1.00
+ATOM 231 CB LYS 31 3.450 7.870 20.070 1.00 1.00
+ATOM 232 CG LYS 31 4.870 7.470 19.980 1.00 1.00
+ATOM 233 CD LYS 31 5.090 6.410 18.940 1.00 1.00
+ATOM 234 CE LYS 31 6.190 5.400 19.360 1.00 1.00
+ATOM 235 NZ LYS 31 5.820 4.560 20.560 1.00 1.00
+ATOM 236 N GLN 32 1.140 10.080 20.460 1.00 1.00
+ATOM 237 CA GLN 32 -0.280 10.490 20.450 1.00 1.00
+ATOM 238 C GLN 32 -0.470 11.630 19.520 1.00 1.00
+ATOM 239 O GLN 32 -1.400 11.640 18.770 1.00 1.00
+ATOM 240 CB GLN 32 -0.740 10.940 21.830 1.00 1.00
+ATOM 241 CG GLN 32 -0.880 9.780 22.750 1.00 1.00
+ATOM 242 CD GLN 32 -1.800 10.070 23.880 1.00 1.00
+ATOM 243 OE1 GLN 32 -1.550 10.970 24.700 1.00 1.00
+ATOM 244 NE2 GLN 32 -2.930 9.330 23.930 1.00 1.00
+ATOM 245 N TYR 33 0.440 12.580 19.530 1.00 1.00
+ATOM 246 CA TYR 33 0.340 13.740 18.650 1.00 1.00
+ATOM 247 C TYR 33 0.430 13.360 17.170 1.00 1.00
+ATOM 248 O TYR 33 -0.270 13.930 16.320 1.00 1.00
+ATOM 249 CB TYR 33 1.430 14.740 19.000 1.00 1.00
+ATOM 250 CG TYR 33 1.580 15.840 17.980 1.00 1.00
+ATOM 251 CD1 TYR 33 0.660 16.890 17.890 1.00 1.00
+ATOM 252 CD2 TYR 33 2.680 15.860 17.160 1.00 1.00
+ATOM 253 CE1 TYR 33 0.860 17.980 16.970 1.00 1.00
+ATOM 254 CE2 TYR 33 2.910 16.920 16.250 1.00 1.00
+ATOM 255 CZ TYR 33 2.010 17.970 16.170 1.00 1.00
+ATOM 256 OH TYR 33 2.360 19.020 15.350 1.00 1.00
+ATOM 257 N ALA 34 1.320 12.410 16.860 1.00 1.00
+ATOM 258 CA ALA 34 1.530 11.950 15.490 1.00 1.00
+ATOM 259 C ALA 34 0.290 11.210 15.040 1.00 1.00
+ATOM 260 O ALA 34 -0.280 11.460 13.990 1.00 1.00
+ATOM 261 CB ALA 34 2.760 11.040 15.440 1.00 1.00
+ATOM 262 N ASN 35 -0.210 10.370 15.910 1.00 1.00
+ATOM 263 CA ASN 35 -1.400 9.620 15.650 1.00 1.00
+ATOM 264 C ASN 35 -2.660 10.510 15.540 1.00 1.00
+ATOM 265 O ASN 35 -3.550 10.220 14.780 1.00 1.00
+ATOM 266 CB ASN 35 -1.550 8.570 16.730 1.00 1.00
+ATOM 267 CG ASN 35 -2.660 7.610 16.460 1.00 1.00
+ATOM 268 OD1 ASN 35 -2.570 6.780 15.560 1.00 1.00
+ATOM 269 ND2 ASN 35 -3.740 7.730 17.220 1.00 1.00
+ATOM 270 N ASP 36 -2.730 11.610 16.250 1.00 1.00
+ATOM 271 CA ASP 36 -3.920 12.440 16.160 1.00 1.00
+ATOM 272 C ASP 36 -3.920 13.160 14.810 1.00 1.00
+ATOM 273 O ASP 36 -4.940 13.680 14.350 1.00 1.00
+ATOM 274 CB ASP 36 -3.870 13.530 17.220 1.00 1.00
+ATOM 275 CG ASP 36 -4.280 13.070 18.620 1.00 1.00
+ATOM 276 OD1 ASP 36 -4.860 11.990 18.830 1.00 1.00
+ATOM 277 OD2 ASP 36 -4.010 13.840 19.540 1.00 1.00
+ATOM 278 N ASN 37 -2.720 13.370 14.280 1.00 1.00
+ATOM 279 CA ASN 37 -2.540 14.060 13.010 1.00 1.00
+ATOM 280 C ASN 37 -2.340 13.090 11.830 1.00 1.00
+ATOM 281 O ASN 37 -1.860 13.500 10.790 1.00 1.00
+ATOM 282 CB ASN 37 -1.420 15.080 13.110 1.00 1.00
+ATOM 283 CG ASN 37 -1.810 16.280 13.980 1.00 1.00
+ATOM 284 OD1 ASN 37 -2.360 17.310 13.510 1.00 1.00
+ATOM 285 ND2 ASN 37 -1.530 16.160 15.270 1.00 1.00
+ATOM 286 N GLY 38 -2.760 11.830 12.030 1.00 1.00
+ATOM 287 CA GLY 38 -2.680 10.790 11.030 1.00 1.00
+ATOM 288 C GLY 38 -1.320 10.340 10.490 1.00 1.00
+ATOM 289 O GLY 38 -1.290 9.680 9.480 1.00 1.00
+ATOM 290 N VAL 39 -0.220 10.680 11.160 1.00 1.00
+ATOM 291 CA VAL 39 1.110 10.310 10.730 1.00 1.00
+ATOM 292 C VAL 39 1.380 8.920 11.250 1.00 1.00
+ATOM 293 O VAL 39 1.130 8.620 12.410 1.00 1.00
+ATOM 294 CB VAL 39 2.100 11.330 11.240 1.00 1.00
+ATOM 295 CG1 VAL 39 3.520 10.930 10.970 1.00 1.00
+ATOM 296 CG2 VAL 39 1.850 12.590 10.550 1.00 1.00
+ATOM 297 N ASP 40 1.910 8.060 10.380 1.00 1.00
+ATOM 298 CA ASP 40 2.170 6.700 10.740 1.00 1.00
+ATOM 299 C ASP 40 3.470 6.300 10.070 1.00 1.00
+ATOM 300 O ASP 40 3.470 5.950 8.900 1.00 1.00
+ATOM 301 CB ASP 40 0.970 5.960 10.190 1.00 1.00
+ATOM 302 CG ASP 40 1.060 4.460 10.340 1.00 1.00
+ATOM 303 OD1 ASP 40 1.680 3.920 11.320 1.00 1.00
+ATOM 304 OD2 ASP 40 0.480 3.810 9.430 1.00 1.00
+ATOM 305 N GLY 41 4.600 6.410 10.740 1.00 1.00
+ATOM 306 CA GLY 41 5.830 6.030 10.070 1.00 1.00
+ATOM 307 C GLY 41 6.850 5.280 10.920 1.00 1.00
+ATOM 308 O GLY 41 6.430 4.620 11.880 1.00 1.00
+ATOM 309 N GLU 42 8.140 5.300 10.540 1.00 1.00
+ATOM 310 CA GLU 42 9.220 4.650 11.310 1.00 1.00
+ATOM 311 C GLU 42 9.740 5.730 12.210 1.00 1.00
+ATOM 312 O GLU 42 9.870 6.860 11.800 1.00 1.00
+ATOM 313 CB GLU 42 10.370 4.280 10.420 1.00 1.00
+ATOM 314 CG GLU 42 10.010 3.530 9.210 1.00 1.00
+ATOM 315 CD GLU 42 9.420 2.120 9.480 1.00 1.00
+ATOM 316 OE1 GLU 42 8.920 1.830 10.640 1.00 1.00
+ATOM 317 OE2 GLU 42 9.410 1.310 8.470 1.00 1.00
+ATOM 318 N TRP 43 10.160 5.340 13.390 1.00 1.00
+ATOM 319 CA TRP 43 10.630 6.260 14.430 1.00 1.00
+ATOM 320 C TRP 43 12.040 6.050 14.840 1.00 1.00
+ATOM 321 O TRP 43 12.490 4.910 14.890 1.00 1.00
+ATOM 322 CB TRP 43 9.780 5.990 15.670 1.00 1.00
+ATOM 323 CG TRP 43 8.350 6.470 15.590 1.00 1.00
+ATOM 324 CD1 TRP 43 7.280 5.880 14.940 1.00 1.00
+ATOM 325 CD2 TRP 43 7.850 7.690 16.150 1.00 1.00
+ATOM 326 NE1 TRP 43 6.160 6.670 15.070 1.00 1.00
+ATOM 327 CE2 TRP 43 6.490 7.780 15.790 1.00 1.00
+ATOM 328 CE3 TRP 43 8.440 8.710 16.910 1.00 1.00
+ATOM 329 CZ2 TRP 43 5.700 8.850 16.150 1.00 1.00
+ATOM 330 CZ3 TRP 43 7.660 9.780 17.270 1.00 1.00
+ATOM 331 CH2 TRP 43 6.280 9.840 16.880 1.00 1.00
+ATOM 332 N THR 44 12.770 7.130 15.130 1.00 1.00
+ATOM 333 CA THR 44 14.120 6.980 15.680 1.00 1.00
+ATOM 334 C THR 44 14.240 7.950 16.840 1.00 1.00
+ATOM 335 O THR 44 13.440 8.900 16.920 1.00 1.00
+ATOM 336 CB THR 44 15.240 7.320 14.750 1.00 1.00
+ATOM 337 OG1 THR 44 15.260 8.720 14.530 1.00 1.00
+ATOM 338 CG2 THR 44 15.110 6.600 13.430 1.00 1.00
+ATOM 339 N TYR 45 15.140 7.650 17.790 1.00 1.00
+ATOM 340 CA TYR 45 15.400 8.490 18.950 1.00 1.00
+ATOM 341 C TYR 45 16.900 8.530 19.190 1.00 1.00
+ATOM 342 O TYR 45 17.580 7.510 19.050 1.00 1.00
+ATOM 343 CB TYR 45 14.680 8.030 20.190 1.00 1.00
+ATOM 344 CG TYR 45 15.070 8.870 21.420 1.00 1.00
+ATOM 345 CD1 TYR 45 14.750 10.240 21.500 1.00 1.00
+ATOM 346 CD2 TYR 45 15.810 8.310 22.470 1.00 1.00
+ATOM 347 CE1 TYR 45 15.160 11.010 22.540 1.00 1.00
+ATOM 348 CE2 TYR 45 16.220 9.100 23.540 1.00 1.00
+ATOM 349 CZ TYR 45 15.890 10.450 23.560 1.00 1.00
+ATOM 350 OH TYR 45 16.280 11.230 24.640 1.00 1.00
+ATOM 351 N ASP 46 17.400 9.760 19.290 1.00 1.00
+ATOM 352 CA ASP 46 18.800 10.070 19.520 1.00 1.00
+ATOM 353 C ASP 46 18.890 10.830 20.860 1.00 1.00
+ATOM 354 O ASP 46 18.580 12.020 20.950 1.00 1.00
+ATOM 355 CB ASP 46 19.330 10.950 18.410 1.00 1.00
+ATOM 356 CG ASP 46 20.810 11.200 18.530 1.00 1.00
+ATOM 357 OD1 ASP 46 21.380 10.990 19.610 1.00 1.00
+ATOM 358 OD2 ASP 46 21.440 11.620 17.520 1.00 1.00
+ATOM 359 N ASP 47 19.450 10.160 21.840 1.00 1.00
+ATOM 360 CA ASP 47 19.600 10.680 23.190 1.00 1.00
+ATOM 361 C ASP 47 20.680 11.710 23.370 1.00 1.00
+ATOM 362 O ASP 47 20.740 12.350 24.430 1.00 1.00
+ATOM 363 CB ASP 47 19.810 9.530 24.140 1.00 1.00
+ATOM 364 CG ASP 47 19.660 9.940 25.570 1.00 1.00
+ATOM 365 OD1 ASP 47 18.720 10.720 25.890 1.00 1.00
+ATOM 366 OD2 ASP 47 20.480 9.450 26.360 1.00 1.00
+ATOM 367 N ALA 48 21.530 11.870 22.360 1.00 1.00
+ATOM 368 CA ALA 48 22.580 12.860 22.350 1.00 1.00
+ATOM 369 C ALA 48 22.060 14.260 21.930 1.00 1.00
+ATOM 370 O ALA 48 22.760 15.270 22.080 1.00 1.00
+ATOM 371 CB ALA 48 23.680 12.430 21.380 1.00 1.00
+ATOM 372 N THR 49 20.880 14.320 21.330 1.00 1.00
+ATOM 373 CA THR 49 20.340 15.600 20.940 1.00 1.00
+ATOM 374 C THR 49 18.910 15.670 21.390 1.00 1.00
+ATOM 375 O THR 49 18.230 16.620 21.100 1.00 1.00
+ATOM 376 CB THR 49 20.400 15.770 19.440 1.00 1.00
+ATOM 377 OG1 THR 49 19.680 14.710 18.800 1.00 1.00
+ATOM 378 CG2 THR 49 21.820 15.730 18.970 1.00 1.00
+ATOM 379 N LYS 50 18.420 14.600 22.020 1.00 1.00
+ATOM 380 CA LYS 50 17.090 14.520 22.580 1.00 1.00
+ATOM 381 C LYS 50 16.050 14.760 21.510 1.00 1.00
+ATOM 382 O LYS 50 15.030 15.430 21.750 1.00 1.00
+ATOM 383 CB LYS 50 16.940 15.530 23.740 1.00 1.00
+ATOM 384 CG LYS 50 17.310 14.980 25.200 1.00 1.00
+ATOM 385 CD LYS 50 18.770 14.870 25.400 1.00 1.00
+ATOM 386 CE LYS 50 19.150 13.950 26.530 1.00 1.00
+ATOM 387 NZ LYS 50 20.640 13.870 26.460 1.00 1.00
+ATOM 388 N THR 51 16.290 14.170 20.360 1.00 1.00
+ATOM 389 CA THR 51 15.430 14.340 19.200 1.00 1.00
+ATOM 390 C THR 51 14.830 13.030 18.690 1.00 1.00
+ATOM 391 O THR 51 15.510 12.000 18.640 1.00 1.00
+ATOM 392 CB THR 51 16.230 14.970 18.110 1.00 1.00
+ATOM 393 OG1 THR 51 16.670 16.250 18.570 1.00 1.00
+ATOM 394 CG2 THR 51 15.420 15.120 16.870 1.00 1.00
+ATOM 395 N PHE 52 13.520 13.060 18.490 1.00 1.00
+ATOM 396 CA PHE 52 12.770 11.940 17.920 1.00 1.00
+ATOM 397 C PHE 52 12.510 12.280 16.460 1.00 1.00
+ATOM 398 O PHE 52 12.490 13.470 16.050 1.00 1.00
+ATOM 399 CB PHE 52 11.390 11.790 18.550 1.00 1.00
+ATOM 400 CG PHE 52 11.410 11.330 19.930 1.00 1.00
+ATOM 401 CD1 PHE 52 11.590 12.220 20.990 1.00 1.00
+ATOM 402 CD2 PHE 52 11.230 9.980 20.230 1.00 1.00
+ATOM 403 CE1 PHE 52 11.580 11.770 22.320 1.00 1.00
+ATOM 404 CE2 PHE 52 11.230 9.540 21.610 1.00 1.00
+ATOM 405 CZ PHE 52 11.410 10.440 22.600 1.00 1.00
+ATOM 406 N THR 53 12.390 11.250 15.640 1.00 1.00
+ATOM 407 CA THR 53 11.970 11.550 14.290 1.00 1.00
+ATOM 408 C THR 53 10.950 10.510 13.810 1.00 1.00
+ATOM 409 O THR 53 11.060 9.340 14.170 1.00 1.00
+ATOM 410 CB THR 53 13.120 11.620 13.260 1.00 1.00
+ATOM 411 OG1 THR 53 13.530 10.270 12.930 1.00 1.00
+ATOM 412 CG2 THR 53 14.270 12.420 13.780 1.00 1.00
+ATOM 413 N VAL 54 9.950 10.940 13.040 1.00 1.00
+ATOM 414 CA VAL 54 8.970 10.040 12.480 1.00 1.00
+ATOM 415 C VAL 54 8.950 10.270 10.940 1.00 1.00
+ATOM 416 O VAL 54 8.840 11.410 10.480 1.00 1.00
+ATOM 417 CB VAL 54 7.540 10.150 13.120 1.00 1.00
+ATOM 418 CG1 VAL 54 6.960 11.600 13.020 1.00 1.00
+ATOM 419 CG2 VAL 54 6.590 9.140 12.420 1.00 1.00
+ATOM 420 N THR 55 9.120 9.210 10.180 1.00 1.00
+ATOM 421 CA THR 55 9.150 9.340 8.720 1.00 1.00
+ATOM 422 C THR 55 8.100 8.480 8.020 1.00 1.00
+ATOM 423 O THR 55 8.030 7.300 8.320 1.00 1.00
+ATOM 424 CB THR 55 10.520 8.930 8.220 1.00 1.00
+ATOM 425 OG1 THR 55 11.470 9.850 8.730 1.00 1.00
+ATOM 426 CG2 THR 55 10.600 8.950 6.680 1.00 1.00
+ATOM 427 N GLUT 56 7.250 9.040 7.180 1.00 1.00
+ATOM 428 CA GLUT 56 6.280 8.180 6.480 1.00 1.00
+ATOM 429 C GLUT 56 6.780 7.740 5.080 1.00 1.00
+ATOM 430 O GLUT 56 7.520 8.520 4.400 1.00 1.00
+ATOM 431 CB GLUT 56 4.960 8.860 6.310 1.00 1.00
+ATOM 432 CG GLUT 56 4.090 8.870 7.510 1.00 1.00
+ATOM 433 CD GLUT 56 2.700 9.420 7.200 1.00 1.00
+ATOM 434 OE1 GLUT 56 2.540 10.440 6.500 1.00 1.00
+ATOM 435 OE2 GLUT 56 1.740 8.790 7.640 1.00 1.00
+ATOM 436 OXT GLUT 56 6.410 6.620 4.670 1.00 1.00
diff --git a/user-doc/tutorials/lugano-6d/GB1_smog.top b/user-doc/tutorials/lugano-6d/GB1_smog.top
new file mode 100644
index 000000000..92cc9f5d2
--- /dev/null
+++ b/user-doc/tutorials/lugano-6d/GB1_smog.top
@@ -0,0 +1,3820 @@
+; Structure-based "SMOG" model for use with GROMACS, or NAMD
+; Generated by the SMOG tool version 2.1beta
+; Called with PDB: 1pgb.pdb
+; Created using templates found in directory: /Users/carlo/Codes/Smog2/SBM_AA
+; Your input arguments were: -i 1pgb.pdb -AA
+
+[ defaults ]
+; nbfunc comb-rule gen-pairs
+ 1 1 no
+
+ [ atomtypes ]
+; name mass charge ptype c6 c12
+ NB_1 1.000 0.000 A 0.00000e+00 5.96046e-09
+
+[ moleculetype ]
+; name nrexcl
+ Macromolecule 3
+
+[ atoms ]
+;nr type resnr residue atom cgnr
+ 1 NB_1 1 MET N 1
+ 2 NB_1 1 MET CA 2
+ 3 NB_1 1 MET C 3
+ 4 NB_1 1 MET O 4
+ 5 NB_1 1 MET CB 5
+ 6 NB_1 1 MET CG 6
+ 7 NB_1 1 MET SD 7
+ 8 NB_1 1 MET CE 8
+ 9 NB_1 2 THR N 9
+ 10 NB_1 2 THR CA 10
+ 11 NB_1 2 THR C 11
+ 12 NB_1 2 THR O 12
+ 13 NB_1 2 THR CB 13
+ 14 NB_1 2 THR OG1 14
+ 15 NB_1 2 THR CG2 15
+ 16 NB_1 3 TYR N 16
+ 17 NB_1 3 TYR CA 17
+ 18 NB_1 3 TYR C 18
+ 19 NB_1 3 TYR O 19
+ 20 NB_1 3 TYR CB 20
+ 21 NB_1 3 TYR CG 21
+ 22 NB_1 3 TYR CD1 22
+ 23 NB_1 3 TYR CD2 23
+ 24 NB_1 3 TYR CE1 24
+ 25 NB_1 3 TYR CE2 25
+ 26 NB_1 3 TYR CZ 26
+ 27 NB_1 3 TYR OH 27
+ 28 NB_1 4 LYS N 28
+ 29 NB_1 4 LYS CA 29
+ 30 NB_1 4 LYS C 30
+ 31 NB_1 4 LYS O 31
+ 32 NB_1 4 LYS CB 32
+ 33 NB_1 4 LYS CG 33
+ 34 NB_1 4 LYS CD 34
+ 35 NB_1 4 LYS CE 35
+ 36 NB_1 4 LYS NZ 36
+ 37 NB_1 5 LEU N 37
+ 38 NB_1 5 LEU CA 38
+ 39 NB_1 5 LEU C 39
+ 40 NB_1 5 LEU O 40
+ 41 NB_1 5 LEU CB 41
+ 42 NB_1 5 LEU CG 42
+ 43 NB_1 5 LEU CD1 43
+ 44 NB_1 5 LEU CD2 44
+ 45 NB_1 6 ILE N 45
+ 46 NB_1 6 ILE CA 46
+ 47 NB_1 6 ILE C 47
+ 48 NB_1 6 ILE O 48
+ 49 NB_1 6 ILE CB 49
+ 50 NB_1 6 ILE CG1 50
+ 51 NB_1 6 ILE CG2 51
+ 52 NB_1 6 ILE CD1 52
+ 53 NB_1 7 LEU N 53
+ 54 NB_1 7 LEU CA 54
+ 55 NB_1 7 LEU C 55
+ 56 NB_1 7 LEU O 56
+ 57 NB_1 7 LEU CB 57
+ 58 NB_1 7 LEU CG 58
+ 59 NB_1 7 LEU CD1 59
+ 60 NB_1 7 LEU CD2 60
+ 61 NB_1 8 ASN N 61
+ 62 NB_1 8 ASN CA 62
+ 63 NB_1 8 ASN C 63
+ 64 NB_1 8 ASN O 64
+ 65 NB_1 8 ASN CB 65
+ 66 NB_1 8 ASN CG 66
+ 67 NB_1 8 ASN OD1 67
+ 68 NB_1 8 ASN ND2 68
+ 69 NB_1 9 GLY N 69
+ 70 NB_1 9 GLY CA 70
+ 71 NB_1 9 GLY C 71
+ 72 NB_1 9 GLY O 72
+ 73 NB_1 10 LYS N 73
+ 74 NB_1 10 LYS CA 74
+ 75 NB_1 10 LYS C 75
+ 76 NB_1 10 LYS O 76
+ 77 NB_1 10 LYS CB 77
+ 78 NB_1 10 LYS CG 78
+ 79 NB_1 10 LYS CD 79
+ 80 NB_1 10 LYS CE 80
+ 81 NB_1 10 LYS NZ 81
+ 82 NB_1 11 THR N 82
+ 83 NB_1 11 THR CA 83
+ 84 NB_1 11 THR C 84
+ 85 NB_1 11 THR O 85
+ 86 NB_1 11 THR CB 86
+ 87 NB_1 11 THR OG1 87
+ 88 NB_1 11 THR CG2 88
+ 89 NB_1 12 LEU N 89
+ 90 NB_1 12 LEU CA 90
+ 91 NB_1 12 LEU C 91
+ 92 NB_1 12 LEU O 92
+ 93 NB_1 12 LEU CB 93
+ 94 NB_1 12 LEU CG 94
+ 95 NB_1 12 LEU CD1 95
+ 96 NB_1 12 LEU CD2 96
+ 97 NB_1 13 LYS N 97
+ 98 NB_1 13 LYS CA 98
+ 99 NB_1 13 LYS C 99
+ 100 NB_1 13 LYS O 100
+ 101 NB_1 13 LYS CB 101
+ 102 NB_1 13 LYS CG 102
+ 103 NB_1 13 LYS CD 103
+ 104 NB_1 13 LYS CE 104
+ 105 NB_1 13 LYS NZ 105
+ 106 NB_1 14 GLY N 106
+ 107 NB_1 14 GLY CA 107
+ 108 NB_1 14 GLY C 108
+ 109 NB_1 14 GLY O 109
+ 110 NB_1 15 GLU N 110
+ 111 NB_1 15 GLU CA 111
+ 112 NB_1 15 GLU C 112
+ 113 NB_1 15 GLU O 113
+ 114 NB_1 15 GLU CB 114
+ 115 NB_1 15 GLU CG 115
+ 116 NB_1 15 GLU CD 116
+ 117 NB_1 15 GLU OE1 117
+ 118 NB_1 15 GLU OE2 118
+ 119 NB_1 16 THR N 119
+ 120 NB_1 16 THR CA 120
+ 121 NB_1 16 THR C 121
+ 122 NB_1 16 THR O 122
+ 123 NB_1 16 THR CB 123
+ 124 NB_1 16 THR OG1 124
+ 125 NB_1 16 THR CG2 125
+ 126 NB_1 17 THR N 126
+ 127 NB_1 17 THR CA 127
+ 128 NB_1 17 THR C 128
+ 129 NB_1 17 THR O 129
+ 130 NB_1 17 THR CB 130
+ 131 NB_1 17 THR OG1 131
+ 132 NB_1 17 THR CG2 132
+ 133 NB_1 18 THR N 133
+ 134 NB_1 18 THR CA 134
+ 135 NB_1 18 THR C 135
+ 136 NB_1 18 THR O 136
+ 137 NB_1 18 THR CB 137
+ 138 NB_1 18 THR OG1 138
+ 139 NB_1 18 THR CG2 139
+ 140 NB_1 19 GLU N 140
+ 141 NB_1 19 GLU CA 141
+ 142 NB_1 19 GLU C 142
+ 143 NB_1 19 GLU O 143
+ 144 NB_1 19 GLU CB 144
+ 145 NB_1 19 GLU CG 145
+ 146 NB_1 19 GLU CD 146
+ 147 NB_1 19 GLU OE1 147
+ 148 NB_1 19 GLU OE2 148
+ 149 NB_1 20 ALA N 149
+ 150 NB_1 20 ALA CA 150
+ 151 NB_1 20 ALA C 151
+ 152 NB_1 20 ALA O 152
+ 153 NB_1 20 ALA CB 153
+ 154 NB_1 21 VAL N 154
+ 155 NB_1 21 VAL CA 155
+ 156 NB_1 21 VAL C 156
+ 157 NB_1 21 VAL O 157
+ 158 NB_1 21 VAL CB 158
+ 159 NB_1 21 VAL CG1 159
+ 160 NB_1 21 VAL CG2 160
+ 161 NB_1 22 ASP N 161
+ 162 NB_1 22 ASP CA 162
+ 163 NB_1 22 ASP C 163
+ 164 NB_1 22 ASP O 164
+ 165 NB_1 22 ASP CB 165
+ 166 NB_1 22 ASP CG 166
+ 167 NB_1 22 ASP OD1 167
+ 168 NB_1 22 ASP OD2 168
+ 169 NB_1 23 ALA N 169
+ 170 NB_1 23 ALA CA 170
+ 171 NB_1 23 ALA C 171
+ 172 NB_1 23 ALA O 172
+ 173 NB_1 23 ALA CB 173
+ 174 NB_1 24 ALA N 174
+ 175 NB_1 24 ALA CA 175
+ 176 NB_1 24 ALA C 176
+ 177 NB_1 24 ALA O 177
+ 178 NB_1 24 ALA CB 178
+ 179 NB_1 25 THR N 179
+ 180 NB_1 25 THR CA 180
+ 181 NB_1 25 THR C 181
+ 182 NB_1 25 THR O 182
+ 183 NB_1 25 THR CB 183
+ 184 NB_1 25 THR OG1 184
+ 185 NB_1 25 THR CG2 185
+ 186 NB_1 26 ALA N 186
+ 187 NB_1 26 ALA CA 187
+ 188 NB_1 26 ALA C 188
+ 189 NB_1 26 ALA O 189
+ 190 NB_1 26 ALA CB 190
+ 191 NB_1 27 GLU N 191
+ 192 NB_1 27 GLU CA 192
+ 193 NB_1 27 GLU C 193
+ 194 NB_1 27 GLU O 194
+ 195 NB_1 27 GLU CB 195
+ 196 NB_1 27 GLU CG 196
+ 197 NB_1 27 GLU CD 197
+ 198 NB_1 27 GLU OE1 198
+ 199 NB_1 27 GLU OE2 199
+ 200 NB_1 28 LYS N 200
+ 201 NB_1 28 LYS CA 201
+ 202 NB_1 28 LYS C 202
+ 203 NB_1 28 LYS O 203
+ 204 NB_1 28 LYS CB 204
+ 205 NB_1 28 LYS CG 205
+ 206 NB_1 28 LYS CD 206
+ 207 NB_1 28 LYS CE 207
+ 208 NB_1 28 LYS NZ 208
+ 209 NB_1 29 VAL N 209
+ 210 NB_1 29 VAL CA 210
+ 211 NB_1 29 VAL C 211
+ 212 NB_1 29 VAL O 212
+ 213 NB_1 29 VAL CB 213
+ 214 NB_1 29 VAL CG1 214
+ 215 NB_1 29 VAL CG2 215
+ 216 NB_1 30 PHE N 216
+ 217 NB_1 30 PHE CA 217
+ 218 NB_1 30 PHE C 218
+ 219 NB_1 30 PHE O 219
+ 220 NB_1 30 PHE CB 220
+ 221 NB_1 30 PHE CG 221
+ 222 NB_1 30 PHE CD1 222
+ 223 NB_1 30 PHE CD2 223
+ 224 NB_1 30 PHE CE1 224
+ 225 NB_1 30 PHE CE2 225
+ 226 NB_1 30 PHE CZ 226
+ 227 NB_1 31 LYS N 227
+ 228 NB_1 31 LYS CA 228
+ 229 NB_1 31 LYS C 229
+ 230 NB_1 31 LYS O 230
+ 231 NB_1 31 LYS CB 231
+ 232 NB_1 31 LYS CG 232
+ 233 NB_1 31 LYS CD 233
+ 234 NB_1 31 LYS CE 234
+ 235 NB_1 31 LYS NZ 235
+ 236 NB_1 32 GLN N 236
+ 237 NB_1 32 GLN CA 237
+ 238 NB_1 32 GLN C 238
+ 239 NB_1 32 GLN O 239
+ 240 NB_1 32 GLN CB 240
+ 241 NB_1 32 GLN CG 241
+ 242 NB_1 32 GLN CD 242
+ 243 NB_1 32 GLN OE1 243
+ 244 NB_1 32 GLN NE2 244
+ 245 NB_1 33 TYR N 245
+ 246 NB_1 33 TYR CA 246
+ 247 NB_1 33 TYR C 247
+ 248 NB_1 33 TYR O 248
+ 249 NB_1 33 TYR CB 249
+ 250 NB_1 33 TYR CG 250
+ 251 NB_1 33 TYR CD1 251
+ 252 NB_1 33 TYR CD2 252
+ 253 NB_1 33 TYR CE1 253
+ 254 NB_1 33 TYR CE2 254
+ 255 NB_1 33 TYR CZ 255
+ 256 NB_1 33 TYR OH 256
+ 257 NB_1 34 ALA N 257
+ 258 NB_1 34 ALA CA 258
+ 259 NB_1 34 ALA C 259
+ 260 NB_1 34 ALA O 260
+ 261 NB_1 34 ALA CB 261
+ 262 NB_1 35 ASN N 262
+ 263 NB_1 35 ASN CA 263
+ 264 NB_1 35 ASN C 264
+ 265 NB_1 35 ASN O 265
+ 266 NB_1 35 ASN CB 266
+ 267 NB_1 35 ASN CG 267
+ 268 NB_1 35 ASN OD1 268
+ 269 NB_1 35 ASN ND2 269
+ 270 NB_1 36 ASP N 270
+ 271 NB_1 36 ASP CA 271
+ 272 NB_1 36 ASP C 272
+ 273 NB_1 36 ASP O 273
+ 274 NB_1 36 ASP CB 274
+ 275 NB_1 36 ASP CG 275
+ 276 NB_1 36 ASP OD1 276
+ 277 NB_1 36 ASP OD2 277
+ 278 NB_1 37 ASN N 278
+ 279 NB_1 37 ASN CA 279
+ 280 NB_1 37 ASN C 280
+ 281 NB_1 37 ASN O 281
+ 282 NB_1 37 ASN CB 282
+ 283 NB_1 37 ASN CG 283
+ 284 NB_1 37 ASN OD1 284
+ 285 NB_1 37 ASN ND2 285
+ 286 NB_1 38 GLY N 286
+ 287 NB_1 38 GLY CA 287
+ 288 NB_1 38 GLY C 288
+ 289 NB_1 38 GLY O 289
+ 290 NB_1 39 VAL N 290
+ 291 NB_1 39 VAL CA 291
+ 292 NB_1 39 VAL C 292
+ 293 NB_1 39 VAL O 293
+ 294 NB_1 39 VAL CB 294
+ 295 NB_1 39 VAL CG1 295
+ 296 NB_1 39 VAL CG2 296
+ 297 NB_1 40 ASP N 297
+ 298 NB_1 40 ASP CA 298
+ 299 NB_1 40 ASP C 299
+ 300 NB_1 40 ASP O 300
+ 301 NB_1 40 ASP CB 301
+ 302 NB_1 40 ASP CG 302
+ 303 NB_1 40 ASP OD1 303
+ 304 NB_1 40 ASP OD2 304
+ 305 NB_1 41 GLY N 305
+ 306 NB_1 41 GLY CA 306
+ 307 NB_1 41 GLY C 307
+ 308 NB_1 41 GLY O 308
+ 309 NB_1 42 GLU N 309
+ 310 NB_1 42 GLU CA 310
+ 311 NB_1 42 GLU C 311
+ 312 NB_1 42 GLU O 312
+ 313 NB_1 42 GLU CB 313
+ 314 NB_1 42 GLU CG 314
+ 315 NB_1 42 GLU CD 315
+ 316 NB_1 42 GLU OE1 316
+ 317 NB_1 42 GLU OE2 317
+ 318 NB_1 43 TRP N 318
+ 319 NB_1 43 TRP CA 319
+ 320 NB_1 43 TRP C 320
+ 321 NB_1 43 TRP O 321
+ 322 NB_1 43 TRP CB 322
+ 323 NB_1 43 TRP CG 323
+ 324 NB_1 43 TRP CD1 324
+ 325 NB_1 43 TRP CD2 325
+ 326 NB_1 43 TRP NE1 326
+ 327 NB_1 43 TRP CE2 327
+ 328 NB_1 43 TRP CE3 328
+ 329 NB_1 43 TRP CZ2 329
+ 330 NB_1 43 TRP CZ3 330
+ 331 NB_1 43 TRP CH2 331
+ 332 NB_1 44 THR N 332
+ 333 NB_1 44 THR CA 333
+ 334 NB_1 44 THR C 334
+ 335 NB_1 44 THR O 335
+ 336 NB_1 44 THR CB 336
+ 337 NB_1 44 THR OG1 337
+ 338 NB_1 44 THR CG2 338
+ 339 NB_1 45 TYR N 339
+ 340 NB_1 45 TYR CA 340
+ 341 NB_1 45 TYR C 341
+ 342 NB_1 45 TYR O 342
+ 343 NB_1 45 TYR CB 343
+ 344 NB_1 45 TYR CG 344
+ 345 NB_1 45 TYR CD1 345
+ 346 NB_1 45 TYR CD2 346
+ 347 NB_1 45 TYR CE1 347
+ 348 NB_1 45 TYR CE2 348
+ 349 NB_1 45 TYR CZ 349
+ 350 NB_1 45 TYR OH 350
+ 351 NB_1 46 ASP N 351
+ 352 NB_1 46 ASP CA 352
+ 353 NB_1 46 ASP C 353
+ 354 NB_1 46 ASP O 354
+ 355 NB_1 46 ASP CB 355
+ 356 NB_1 46 ASP CG 356
+ 357 NB_1 46 ASP OD1 357
+ 358 NB_1 46 ASP OD2 358
+ 359 NB_1 47 ASP N 359
+ 360 NB_1 47 ASP CA 360
+ 361 NB_1 47 ASP C 361
+ 362 NB_1 47 ASP O 362
+ 363 NB_1 47 ASP CB 363
+ 364 NB_1 47 ASP CG 364
+ 365 NB_1 47 ASP OD1 365
+ 366 NB_1 47 ASP OD2 366
+ 367 NB_1 48 ALA N 367
+ 368 NB_1 48 ALA CA 368
+ 369 NB_1 48 ALA C 369
+ 370 NB_1 48 ALA O 370
+ 371 NB_1 48 ALA CB 371
+ 372 NB_1 49 THR N 372
+ 373 NB_1 49 THR CA 373
+ 374 NB_1 49 THR C 374
+ 375 NB_1 49 THR O 375
+ 376 NB_1 49 THR CB 376
+ 377 NB_1 49 THR OG1 377
+ 378 NB_1 49 THR CG2 378
+ 379 NB_1 50 LYS N 379
+ 380 NB_1 50 LYS CA 380
+ 381 NB_1 50 LYS C 381
+ 382 NB_1 50 LYS O 382
+ 383 NB_1 50 LYS CB 383
+ 384 NB_1 50 LYS CG 384
+ 385 NB_1 50 LYS CD 385
+ 386 NB_1 50 LYS CE 386
+ 387 NB_1 50 LYS NZ 387
+ 388 NB_1 51 THR N 388
+ 389 NB_1 51 THR CA 389
+ 390 NB_1 51 THR C 390
+ 391 NB_1 51 THR O 391
+ 392 NB_1 51 THR CB 392
+ 393 NB_1 51 THR OG1 393
+ 394 NB_1 51 THR CG2 394
+ 395 NB_1 52 PHE N 395
+ 396 NB_1 52 PHE CA 396
+ 397 NB_1 52 PHE C 397
+ 398 NB_1 52 PHE O 398
+ 399 NB_1 52 PHE CB 399
+ 400 NB_1 52 PHE CG 400
+ 401 NB_1 52 PHE CD1 401
+ 402 NB_1 52 PHE CD2 402
+ 403 NB_1 52 PHE CE1 403
+ 404 NB_1 52 PHE CE2 404
+ 405 NB_1 52 PHE CZ 405
+ 406 NB_1 53 THR N 406
+ 407 NB_1 53 THR CA 407
+ 408 NB_1 53 THR C 408
+ 409 NB_1 53 THR O 409
+ 410 NB_1 53 THR CB 410
+ 411 NB_1 53 THR OG1 411
+ 412 NB_1 53 THR CG2 412
+ 413 NB_1 54 VAL N 413
+ 414 NB_1 54 VAL CA 414
+ 415 NB_1 54 VAL C 415
+ 416 NB_1 54 VAL O 416
+ 417 NB_1 54 VAL CB 417
+ 418 NB_1 54 VAL CG1 418
+ 419 NB_1 54 VAL CG2 419
+ 420 NB_1 55 THR N 420
+ 421 NB_1 55 THR CA 421
+ 422 NB_1 55 THR C 422
+ 423 NB_1 55 THR O 423
+ 424 NB_1 55 THR CB 424
+ 425 NB_1 55 THR OG1 425
+ 426 NB_1 55 THR CG2 426
+ 427 NB_1 56 GLUT N 427
+ 428 NB_1 56 GLUT CA 428
+ 429 NB_1 56 GLUT C 429
+ 430 NB_1 56 GLUT O 430
+ 431 NB_1 56 GLUT CB 431
+ 432 NB_1 56 GLUT CG 432
+ 433 NB_1 56 GLUT CD 433
+ 434 NB_1 56 GLUT OE1 434
+ 435 NB_1 56 GLUT OE2 435
+ 436 NB_1 56 GLUT OXT 436
+
+[ bonds ]
+;ai aj func r0(nm) Kb
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+354 391
+355 388
+355 391
+355 392
+
+[ system ]
+; name
+ Macromolecule
+
+[ molecules ]
+; name #molec
+ Macromolecule 1
diff --git a/user-doc/tutorials/lugano-6d/GB1_start.gro b/user-doc/tutorials/lugano-6d/GB1_start.gro
new file mode 100644
index 000000000..ad24d946a
--- /dev/null
+++ b/user-doc/tutorials/lugano-6d/GB1_start.gro
@@ -0,0 +1,439 @@
+Macromolecule
+ 436
+ 1MET N 1 7.844 5.566 6.747 -2.3362 1.5726 -0.8609
+ 1MET CA 2 7.779 5.665 6.834 -1.0966 -0.0189 2.0550
+ 1MET C 3 7.722 5.609 6.967 0.2595 -1.4984 2.0401
+ 1MET O 4 7.653 5.510 6.940 1.0077 -2.0144 1.9982
+ 1MET CB 5 7.685 5.725 6.727 0.5198 -1.2593 -0.1428
+ 1MET CG 6 7.562 5.650 6.672 -0.9066 0.8777 0.0149
+ 1MET SD 7 7.456 5.567 6.784 0.3641 -1.1195 -0.1999
+ 1MET CE 8 7.388 5.725 6.824 0.0658 -0.6517 -2.3917
+ 2THR N 9 7.761 5.662 7.082 -0.1928 1.4721 0.9193
+ 2THR CA 10 7.739 5.601 7.212 0.3130 -1.6993 -0.3781
+ 2THR C 11 7.872 5.628 7.276 -0.3172 0.7299 -0.0150
+ 2THR O 12 7.993 5.609 7.268 0.0285 1.3340 2.6765
+ 2THR CB 13 7.725 5.450 7.194 -0.2454 -1.7436 0.3667
+ 2THR OG1 14 7.588 5.412 7.178 -0.8774 0.6937 -0.5124
+ 2THR CG2 15 7.803 5.350 7.280 1.5840 -1.6191 -1.0890
+ 3TYR N 16 7.854 5.601 7.404 1.5585 -0.6784 -0.0153
+ 3TYR CA 17 7.949 5.536 7.493 1.2615 -0.1722 0.6854
+ 3TYR C 18 7.878 5.493 7.624 0.2837 -0.9376 -0.0830
+ 3TYR O 19 7.753 5.501 7.620 0.1968 -1.4186 1.0626
+ 3TYR CB 20 8.060 5.640 7.470 0.2624 0.6211 -0.6835
+ 3TYR CG 21 8.162 5.572 7.387 1.1745 -0.1790 1.0337
+ 3TYR CD1 22 8.145 5.451 7.328 -0.1129 0.5882 -0.2473
+ 3TYR CD2 23 8.274 5.647 7.354 -0.2462 1.7159 0.2959
+ 3TYR CE1 24 8.242 5.400 7.248 -0.5015 0.2813 -0.5313
+ 3TYR CE2 25 8.385 5.587 7.300 -1.6810 -0.2947 -0.5489
+ 3TYR CZ 26 8.364 5.460 7.244 0.2631 -1.1369 0.5046
+ 3TYR OH 27 8.466 5.376 7.204 0.8998 -1.0942 2.0016
+ 4LYS N 28 7.936 5.414 7.713 -1.2086 -0.7318 1.1334
+ 4LYS CA 29 7.880 5.413 7.845 0.4770 0.0713 1.8845
+ 4LYS C 30 7.985 5.493 7.920 0.4307 1.5420 0.4444
+ 4LYS O 31 8.086 5.542 7.867 0.7280 -0.7433 -1.2517
+ 4LYS CB 32 7.890 5.263 7.881 0.7516 -0.3529 0.1295
+ 4LYS CG 33 7.941 5.230 8.021 1.4955 -0.2498 -0.1104
+ 4LYS CD 34 7.908 5.083 8.044 0.1879 -0.1553 -1.2480
+ 4LYS CE 35 7.842 5.023 7.914 0.7972 1.1486 -2.1770
+ 4LYS NZ 36 7.901 4.894 7.854 -0.2581 0.1619 -1.1353
+ 5LEU N 37 7.893 5.544 8.000 -1.7002 0.3311 -1.1285
+ 5LEU CA 38 7.888 5.675 8.061 0.7849 -0.1114 0.1466
+ 5LEU C 39 7.742 5.732 8.045 0.4405 -0.8830 0.4977
+ 5LEU O 40 7.726 5.810 7.951 0.7680 0.9162 1.8596
+ 5LEU CB 41 7.993 5.771 7.999 -0.6557 1.0224 -0.5925
+ 5LEU CG 42 7.971 5.920 8.042 0.1169 0.9716 0.0010
+ 5LEU CD1 43 8.060 6.004 7.947 1.2407 0.5270 0.6480
+ 5LEU CD2 44 7.829 5.967 8.027 -0.3853 -0.5565 -0.2622
+ 6ILE N 45 7.642 5.706 8.129 -0.3597 -0.6462 -0.3749
+ 6ILE CA 46 7.510 5.765 8.135 0.5206 1.4523 -0.8318
+ 6ILE C 47 7.432 5.640 8.178 1.4621 1.1980 0.1925
+ 6ILE O 48 7.414 5.554 8.093 0.8651 -0.9788 2.4117
+ 6ILE CB 49 7.490 5.765 7.984 0.6799 -1.2141 -0.8894
+ 6ILE CG1 50 7.346 5.732 7.943 -0.5681 3.5671 -0.8695
+ 6ILE CG2 51 7.563 5.659 7.899 1.2379 0.2681 -2.2815
+ 6ILE CD1 52 7.329 5.785 7.807 0.4974 1.6562 -1.7875
+ 7LEU N 53 7.354 5.656 8.283 -0.1887 -1.1031 -0.5943
+ 7LEU CA 54 7.212 5.625 8.278 -0.3046 -0.4285 -1.8080
+ 7LEU C 55 7.207 5.540 8.152 0.4969 -1.6094 -1.0627
+ 7LEU O 56 7.266 5.433 8.130 0.8348 -1.6123 -0.1855
+ 7LEU CB 57 7.129 5.748 8.241 2.1598 0.9422 -3.0319
+ 7LEU CG 58 7.156 5.868 8.333 -0.8888 1.1133 -2.2585
+ 7LEU CD1 59 7.291 5.932 8.312 -0.5497 0.6143 -1.6131
+ 7LEU CD2 60 7.039 5.968 8.320 -2.6758 -0.5525 0.0125
+ 8ASN N 61 7.116 5.572 8.064 0.8759 -0.5013 -1.0766
+ 8ASN CA 62 7.102 5.470 7.965 1.7380 -0.8114 -0.8850
+ 8ASN C 63 6.997 5.531 7.872 2.3949 -1.9583 -2.4337
+ 8ASN O 64 6.878 5.505 7.876 1.8650 0.4032 -0.5538
+ 8ASN CB 65 7.077 5.327 8.003 -0.1218 0.1853 1.8528
+ 8ASN CG 66 7.095 5.251 7.876 -0.8214 0.0686 1.8168
+ 8ASN OD1 67 7.188 5.289 7.804 -0.7554 -0.5164 1.5899
+ 8ASN ND2 68 7.043 5.132 7.855 0.0147 -0.1913 1.1554
+ 9GLY N 69 7.013 5.653 7.820 -0.9106 -0.7108 -0.8042
+ 9GLY CA 70 6.977 5.658 7.681 -1.1463 -0.3222 -0.7283
+ 9GLY C 71 6.833 5.606 7.676 -1.0259 -0.7634 0.2580
+ 9GLY O 72 6.834 5.491 7.635 -1.9662 -0.1881 -1.4337
+ 10LYS N 73 6.725 5.673 7.714 -0.4484 1.1504 -1.3078
+ 10LYS CA 74 6.593 5.659 7.652 -0.7458 -0.8651 -0.3110
+ 10LYS C 75 6.590 5.636 7.501 -0.9386 -0.7940 -0.3192
+ 10LYS O 76 6.476 5.620 7.456 -0.5766 -0.0540 -1.5274
+ 10LYS CB 77 6.543 5.803 7.638 0.3718 -0.4405 0.0404
+ 10LYS CG 78 6.404 5.823 7.690 0.2282 0.9414 -0.8253
+ 10LYS CD 79 6.374 5.732 7.811 -0.1455 0.9615 -0.9024
+ 10LYS CE 80 6.242 5.738 7.897 0.5627 1.6312 0.1598
+ 10LYS NZ 81 6.127 5.661 7.827 -0.5456 1.7272 1.8048
+ 11THR N 82 6.697 5.684 7.437 -1.4200 1.3794 0.4061
+ 11THR CA 83 6.723 5.712 7.295 -0.3065 0.5897 0.4391
+ 11THR C 84 6.609 5.741 7.196 -0.2736 -1.5040 -0.2780
+ 11THR O 85 6.630 5.831 7.118 -1.4028 0.2283 1.3310
+ 11THR CB 86 6.794 5.579 7.254 -1.7292 -0.0221 -0.1198
+ 11THR OG1 87 6.725 5.508 7.152 -1.2096 0.1820 -0.6123
+ 11THR CG2 88 6.816 5.494 7.377 -2.3709 -1.4080 -0.9362
+ 12LEU N 89 6.491 5.699 7.241 -0.4835 -0.6515 -0.0040
+ 12LEU CA 90 6.356 5.721 7.192 -0.1321 -1.0243 -1.1870
+ 12LEU C 91 6.296 5.858 7.226 0.6331 -1.2268 1.1301
+ 12LEU O 92 6.377 5.950 7.222 0.0669 -0.7747 -1.8970
+ 12LEU CB 93 6.272 5.628 7.276 -1.6240 0.7081 -0.6942
+ 12LEU CG 94 6.151 5.558 7.214 -0.1954 -1.5254 -1.0502
+ 12LEU CD1 95 6.176 5.512 7.069 1.3335 0.7222 -1.5467
+ 12LEU CD2 96 6.113 5.470 7.331 -0.6567 0.6673 0.5120
+ 13LYS N 97 6.182 5.891 7.168 0.7161 0.3705 1.8260
+ 13LYS CA 98 6.102 6.006 7.126 1.0756 0.7266 2.1091
+ 13LYS C 99 6.032 5.992 6.988 1.3180 1.0916 1.9468
+ 13LYS O 100 6.110 6.017 6.898 -0.3674 0.2700 0.1842
+ 13LYS CB 101 6.209 6.112 7.095 2.2842 -0.8064 0.8694
+ 13LYS CG 102 6.290 6.181 7.210 0.7898 -0.8462 1.9737
+ 13LYS CD 103 6.223 6.316 7.227 -0.8839 -1.2458 -0.7051
+ 13LYS CE 104 6.141 6.372 7.107 -1.9022 -0.1749 0.4568
+ 13LYS NZ 105 6.208 6.414 6.988 -2.4204 -0.1053 0.1897
+ 14GLY N 106 5.907 5.947 6.981 1.8299 -0.1405 -0.0203
+ 14GLY CA 107 5.815 6.003 6.883 2.4267 -0.0288 -0.5268
+ 14GLY C 108 5.779 5.904 6.772 0.3590 0.5008 -0.3587
+ 14GLY O 109 5.868 5.833 6.728 -0.0474 -0.0205 -0.3560
+ 15GLU N 110 5.655 5.852 6.788 0.2809 0.1382 -1.9158
+ 15GLU CA 111 5.590 5.731 6.737 -0.6600 -0.3371 0.2937
+ 15GLU C 112 5.595 5.718 6.590 0.9861 0.3254 0.2677
+ 15GLU O 113 5.695 5.682 6.528 0.0322 -0.2893 -0.9631
+ 15GLU CB 114 5.447 5.781 6.728 -0.5909 -0.4072 -1.7490
+ 15GLU CG 115 5.337 5.693 6.698 -0.9582 0.2213 -2.2667
+ 15GLU CD 116 5.209 5.772 6.705 -1.9186 -1.4236 -0.5129
+ 15GLU OE1 117 5.150 5.783 6.817 -0.2963 -0.3658 0.2877
+ 15GLU OE2 118 5.219 5.874 6.631 0.9736 -1.2418 -0.0087
+ 16THR N 119 5.496 5.784 6.528 0.6396 -0.1330 0.3241
+ 16THR CA 120 5.526 5.853 6.400 1.7718 2.0551 1.7093
+ 16THR C 121 5.411 5.842 6.303 1.3386 0.6129 2.3482
+ 16THR O 122 5.296 5.843 6.351 0.2982 -1.0022 0.0264
+ 16THR CB 123 5.641 5.794 6.321 -0.5348 -1.3735 0.6993
+ 16THR OG1 124 5.669 5.869 6.203 -1.1371 -2.7706 -0.3667
+ 16THR CG2 125 5.625 5.653 6.318 0.8109 -1.5385 0.6582
+ 17THR N 126 5.407 5.889 6.180 -1.3959 0.3390 2.2878
+ 17THR CA 127 5.274 5.908 6.127 -0.9944 -0.7968 0.7942
+ 17THR C 128 5.189 5.808 6.053 -0.2776 0.1971 -1.4808
+ 17THR O 129 5.073 5.793 6.089 0.7520 0.6417 2.5098
+ 17THR CB 130 5.242 6.043 6.060 1.8480 0.1109 1.1448
+ 17THR OG1 131 5.367 6.082 6.006 0.3468 0.1491 -2.5488
+ 17THR CG2 132 5.202 6.167 6.138 1.5067 0.3032 0.6635
+ 18THR N 133 5.245 5.804 5.935 2.0899 0.1538 -0.4178
+ 18THR CA 134 5.239 5.698 5.837 0.8771 -0.0357 -0.1527
+ 18THR C 135 5.254 5.721 5.686 -0.2997 0.6959 -0.1659
+ 18THR O 136 5.368 5.757 5.662 -1.3212 4.2815 -0.2861
+ 18THR CB 137 5.109 5.612 5.872 0.1408 0.6261 -1.1896
+ 18THR OG1 138 5.099 5.514 5.769 -0.0258 -0.5809 -0.0599
+ 18THR CG2 139 4.992 5.717 5.877 -1.0085 -0.6681 -0.2223
+ 19GLU N 140 5.191 5.647 5.597 -1.0180 -0.3266 1.1539
+ 19GLU CA 141 5.250 5.652 5.464 0.4196 -2.0175 1.6885
+ 19GLU C 142 5.154 5.570 5.382 0.4561 -0.8189 0.4108
+ 19GLU O 143 5.087 5.510 5.466 -0.7449 0.7137 0.5985
+ 19GLU CB 144 5.395 5.608 5.452 1.5309 1.7056 -0.5557
+ 19GLU CG 145 5.433 5.666 5.323 0.8855 2.7050 -0.3078
+ 19GLU CD 146 5.546 5.605 5.247 0.5748 -0.1570 1.3678
+ 19GLU OE1 147 5.581 5.485 5.253 -1.7734 -0.9744 0.0444
+ 19GLU OE2 148 5.643 5.685 5.270 0.9466 -0.6246 1.4365
+ 20ALA N 149 5.125 5.647 5.278 -1.8351 -1.3774 0.5867
+ 20ALA CA 150 5.008 5.721 5.232 -1.2832 -1.0651 -0.3522
+ 20ALA C 151 4.996 5.653 5.097 0.2751 -0.9114 -0.5840
+ 20ALA O 152 5.090 5.577 5.069 0.6716 -1.0837 1.0735
+ 20ALA CB 153 5.009 5.873 5.248 1.5626 -1.2488 2.3068
+ 21VAL N 154 4.876 5.673 5.047 -0.1318 1.5524 1.1566
+ 21VAL CA 155 4.812 5.618 4.928 0.4549 1.0228 1.0785
+ 21VAL C 156 4.776 5.473 4.955 -0.9418 1.3015 0.8299
+ 21VAL O 157 4.779 5.397 4.859 -1.7551 0.2794 1.5919
+ 21VAL CB 158 4.913 5.643 4.813 0.5236 -0.2946 0.8437
+ 21VAL CG1 159 4.824 5.726 4.707 1.6428 1.2955 1.1080
+ 21VAL CG2 160 5.044 5.717 4.849 0.7692 -0.2881 -0.0377
+ 22ASP N 161 4.679 5.481 5.047 -1.3468 0.4829 0.4817
+ 22ASP CA 162 4.692 5.401 5.167 -0.7576 0.6815 0.5555
+ 22ASP C 163 4.592 5.292 5.204 0.3246 -1.1202 -1.5754
+ 22ASP O 164 4.471 5.299 5.199 0.3863 -0.0693 -1.6501
+ 22ASP CB 165 4.711 5.494 5.287 -0.3091 -0.6993 1.5862
+ 22ASP CG 166 4.680 5.641 5.261 1.3243 -0.5583 0.2838
+ 22ASP OD1 167 4.694 5.676 5.144 -0.2202 -0.3225 0.1495
+ 22ASP OD2 168 4.580 5.681 5.319 0.3270 -3.0487 0.4233
+ 23ALA N 169 4.643 5.177 5.245 -1.4012 -1.7806 -1.1916
+ 23ALA CA 170 4.543 5.074 5.260 -1.6755 -1.7067 -2.4264
+ 23ALA C 171 4.482 5.051 5.395 1.0362 1.0470 -0.6031
+ 23ALA O 172 4.499 4.937 5.427 0.1624 0.8659 -0.7682
+ 23ALA CB 173 4.575 4.942 5.192 0.0633 -1.8321 -1.4051
+ 24ALA N 174 4.385 5.113 5.459 -0.2463 -0.3974 -1.0852
+ 24ALA CA 175 4.386 5.075 5.600 -0.9951 1.1665 -0.6252
+ 24ALA C 176 4.281 4.984 5.661 -0.3156 0.2400 -0.8121
+ 24ALA O 177 4.225 5.013 5.769 0.4482 1.8577 -0.8319
+ 24ALA CB 178 4.418 5.207 5.670 -1.6745 1.9391 -1.7414
+ 25THR N 179 4.220 4.937 5.554 1.1591 0.9565 -1.9953
+ 25THR CA 180 4.081 4.919 5.520 0.9262 0.0209 -0.6217
+ 25THR C 181 4.024 4.797 5.589 0.0467 0.0773 -1.2249
+ 25THR O 182 4.077 4.687 5.612 1.0262 0.5229 -1.3115
+ 25THR CB 183 4.091 4.901 5.368 -1.5591 1.1193 -0.9657
+ 25THR OG1 184 4.074 5.037 5.326 -0.7875 1.3169 -0.6516
+ 25THR CG2 185 3.947 4.871 5.343 -1.7386 2.1988 -1.2716
+ 26ALA N 186 3.892 4.807 5.609 0.0336 0.0325 -1.2922
+ 26ALA CA 187 3.788 4.708 5.636 0.6497 -0.2623 0.1103
+ 26ALA C 188 3.717 4.695 5.497 0.0550 0.9466 0.2918
+ 26ALA O 189 3.675 4.585 5.458 0.1765 0.9023 0.2892
+ 26ALA CB 190 3.691 4.749 5.745 -0.6643 0.2568 -1.2150
+ 27GLU N 191 3.729 4.765 5.384 0.9111 -2.2676 -1.7540
+ 27GLU CA 192 3.612 4.776 5.296 -1.5823 -0.5323 1.5220
+ 27GLU C 193 3.647 4.776 5.146 -1.0408 0.7918 1.6328
+ 27GLU O 194 3.648 4.667 5.094 -1.3616 0.6462 1.9260
+ 27GLU CB 195 3.513 4.878 5.348 -1.7315 -0.0572 0.3506
+ 27GLU CG 196 3.374 4.831 5.320 -1.3926 -0.6643 -0.3440
+ 27GLU CD 197 3.290 4.918 5.231 -1.9663 -0.6530 0.1966
+ 27GLU OE1 198 3.174 4.879 5.226 -1.3318 -2.5232 -1.0809
+ 27GLU OE2 199 3.375 4.941 5.145 -1.8532 -0.1499 0.4402
+ 28LYS N 200 3.630 4.889 5.079 -1.0828 0.0053 0.2874
+ 28LYS CA 201 3.627 4.924 4.937 0.4997 1.4483 0.5731
+ 28LYS C 202 3.649 4.787 4.874 -1.4446 1.0306 0.7421
+ 28LYS O 203 3.585 4.741 4.779 1.5890 -2.5788 0.2566
+ 28LYS CB 204 3.695 5.058 4.907 1.7191 0.6867 -0.1633
+ 28LYS CG 205 3.657 5.112 4.775 -1.2925 -1.3208 -0.2116
+ 28LYS CD 206 3.537 5.210 4.798 -2.4613 -2.3707 -1.6497
+ 28LYS CE 207 3.511 5.256 4.649 -1.5725 1.5512 -0.7156
+ 28LYS NZ 208 3.362 5.272 4.620 -2.0766 -0.5177 0.5144
+ 29VAL N 209 3.758 4.729 4.919 -0.0470 2.0361 -1.2425
+ 29VAL CA 210 3.777 4.600 4.859 0.6892 -0.1042 3.2054
+ 29VAL C 211 3.659 4.508 4.819 1.8605 0.1842 -1.5721
+ 29VAL O 212 3.570 4.532 4.737 -1.2046 -1.8372 0.9039
+ 29VAL CB 213 3.903 4.508 4.852 0.8979 0.2835 1.1015
+ 29VAL CG1 214 3.875 4.364 4.899 1.2565 -0.5825 -1.2102
+ 29VAL CG2 215 3.995 4.513 4.745 -0.5411 -0.6538 -0.2280
+ 30PHE N 216 3.641 4.387 4.875 0.6214 1.0546 0.0074
+ 30PHE CA 217 3.607 4.282 4.776 1.3208 1.4668 -0.6851
+ 30PHE C 218 3.488 4.322 4.687 -0.5437 0.7113 1.3713
+ 30PHE O 219 3.400 4.238 4.702 -0.4305 -0.4926 -3.2513
+ 30PHE CB 220 3.576 4.166 4.871 0.6514 1.7368 -0.5664
+ 30PHE CG 221 3.685 4.157 4.978 -1.3034 -1.3005 1.3317
+ 30PHE CD1 222 3.674 4.250 5.082 -0.0017 1.6205 -0.9873
+ 30PHE CD2 223 3.777 4.054 4.994 -0.9745 -1.2531 -0.0770
+ 30PHE CE1 224 3.764 4.245 5.192 -1.7808 0.3320 0.4888
+ 30PHE CE2 225 3.861 4.050 5.105 -0.7789 -1.0945 -0.2178
+ 30PHE CZ 226 3.848 4.138 5.204 0.1362 1.3895 -2.1886
+ 31LYS N 227 3.502 4.373 4.566 0.5005 0.0973 1.2156
+ 31LYS CA 228 3.395 4.436 4.492 1.1684 -1.5989 -1.2924
+ 31LYS C 229 3.481 4.519 4.394 0.5733 -0.0715 -0.5503
+ 31LYS O 230 3.432 4.631 4.383 -0.5770 -0.4826 0.2463
+ 31LYS CB 231 3.285 4.507 4.567 1.6371 -1.7181 -0.4831
+ 31LYS CG 232 3.343 4.555 4.695 -0.8168 -0.1298 0.0892
+ 31LYS CD 233 3.404 4.689 4.724 0.1013 -0.6254 0.4515
+ 31LYS CE 234 3.389 4.741 4.869 0.2328 -0.0831 0.2725
+ 31LYS NZ 235 3.335 4.882 4.869 -0.1103 -0.2145 -0.1019
+ 32GLN N 236 3.605 4.477 4.365 0.8626 0.3675 0.0289
+ 32GLN CA 237 3.699 4.578 4.314 -0.9037 1.3837 -1.2951
+ 32GLN C 238 3.811 4.533 4.229 -0.4614 -0.2167 0.0914
+ 32GLN O 239 3.921 4.571 4.253 -1.0213 1.4598 0.0912
+ 32GLN CB 240 3.784 4.655 4.413 -0.0071 -0.5270 -0.5294
+ 32GLN CG 241 3.690 4.753 4.473 0.1742 0.2837 -1.5400
+ 32GLN CD 242 3.760 4.819 4.587 1.3721 -0.7684 -1.6542
+ 32GLN OE1 243 3.856 4.770 4.648 1.5242 0.5910 -0.7665
+ 32GLN NE2 244 3.807 4.932 4.530 -0.0972 0.7043 -0.0459
+ 33TYR N 245 3.795 4.461 4.120 1.4671 0.4256 -0.6518
+ 33TYR CA 246 3.815 4.517 3.987 0.2687 -1.0173 -1.4780
+ 33TYR C 247 3.912 4.636 3.972 -0.2788 -0.1522 1.3109
+ 33TYR O 248 4.027 4.634 3.927 -1.2768 0.8835 -1.5357
+ 33TYR CB 249 3.681 4.573 3.940 -0.0169 -0.4332 -0.0175
+ 33TYR CG 250 3.592 4.460 3.898 -0.1165 0.2348 -1.6803
+ 33TYR CD1 251 3.530 4.371 3.988 0.5090 0.2376 -1.2389
+ 33TYR CD2 252 3.569 4.427 3.766 -0.5407 -0.9083 -1.3371
+ 33TYR CE1 253 3.433 4.267 3.966 -0.0329 0.3214 0.5681
+ 33TYR CE2 254 3.481 4.321 3.738 -0.5429 -1.5466 0.8722
+ 33TYR CZ 255 3.415 4.241 3.830 -1.5822 -0.6549 0.9328
+ 33TYR OH 256 3.317 4.166 3.768 -0.7697 -0.6368 -0.4215
+ 34ALA N 257 3.834 4.740 3.942 1.1650 0.9429 1.2598
+ 34ALA CA 258 3.851 4.876 3.893 -0.0557 0.1294 -1.6208
+ 34ALA C 259 3.963 4.874 3.792 0.4871 -1.4113 -1.0124
+ 34ALA O 260 3.958 4.795 3.699 -0.6367 -0.8211 -1.4786
+ 34ALA CB 261 3.802 4.991 3.982 -1.1805 -0.7081 -1.1443
+ 35ASN N 262 4.077 4.934 3.818 0.0396 -1.0340 0.1176
+ 35ASN CA 263 4.184 4.911 3.726 -0.3061 -1.4790 -0.1757
+ 35ASN C 264 4.265 4.815 3.816 -0.2693 -0.0217 1.3825
+ 35ASN O 265 4.361 4.862 3.871 0.4430 0.0138 0.1462
+ 35ASN CB 266 4.267 5.032 3.688 0.5801 -1.5238 1.5191
+ 35ASN CG 267 4.293 5.109 3.813 -0.0550 1.5248 -0.1185
+ 35ASN OD1 268 4.202 5.112 3.896 -1.1978 0.5730 -1.2937
+ 35ASN ND2 269 4.388 5.201 3.808 0.2881 1.4627 3.0450
+ 36ASP N 270 4.264 4.685 3.830 -1.2263 -0.2259 -0.2726
+ 36ASP CA 271 4.373 4.602 3.879 -0.6680 0.7379 0.1544
+ 36ASP C 272 4.399 4.460 3.828 -0.0361 1.1024 -0.5513
+ 36ASP O 273 4.440 4.370 3.902 -0.0205 0.4264 -1.3573
+ 36ASP CB 274 4.399 4.638 4.025 -0.7572 -2.7619 1.1243
+ 36ASP CG 275 4.274 4.682 4.102 -0.0809 1.6679 -0.0691
+ 36ASP OD1 276 4.225 4.593 4.173 -0.8650 2.1707 0.0294
+ 36ASP OD2 277 4.205 4.771 4.053 -0.1892 3.2885 2.7766
+ 37ASN N 278 4.322 4.442 3.721 0.1433 -0.4612 -0.4415
+ 37ASN CA 279 4.329 4.322 3.639 -0.9804 -0.4537 -0.5681
+ 37ASN C 280 4.458 4.347 3.558 -0.5768 -1.2896 -0.1969
+ 37ASN O 281 4.503 4.270 3.475 0.3800 -1.0257 0.0613
+ 37ASN CB 282 4.222 4.273 3.543 -0.7021 -2.5238 0.1233
+ 37ASN CG 283 4.079 4.270 3.599 -0.8705 1.5891 0.2128
+ 37ASN OD1 284 3.992 4.180 3.596 0.5608 0.1699 -0.3461
+ 37ASN ND2 285 4.047 4.382 3.662 -0.6117 1.2246 1.0132
+ 38GLY N 286 4.497 4.473 3.578 0.6894 -1.6512 -0.3122
+ 38GLY CA 287 4.502 4.575 3.476 -2.4268 -1.0090 0.0761
+ 38GLY C 288 4.518 4.548 3.325 -0.7013 0.1719 0.0192
+ 38GLY O 289 4.585 4.630 3.266 -0.6024 0.9672 1.1819
+ 39VAL N 290 4.475 4.431 3.281 0.5101 -0.8931 1.5408
+ 39VAL CA 291 4.555 4.327 3.221 0.9942 -0.0876 0.7586
+ 39VAL C 292 4.679 4.347 3.137 -1.0732 -0.1321 -2.4663
+ 39VAL O 293 4.721 4.461 3.114 1.3533 -0.2749 0.6104
+ 39VAL CB 294 4.446 4.248 3.153 -0.2127 0.1295 2.3863
+ 39VAL CG1 295 4.306 4.258 3.206 -0.6753 2.0865 0.9212
+ 39VAL CG2 296 4.486 4.309 3.028 0.0344 -1.0010 1.8985
+ 40ASP N 297 4.719 4.245 3.062 2.1191 0.4792 -1.7432
+ 40ASP CA 298 4.761 4.272 2.928 1.2839 -0.8486 -2.2932
+ 40ASP C 299 4.755 4.142 2.849 1.0107 -0.8388 -2.2876
+ 40ASP O 300 4.676 4.142 2.755 -1.2703 -3.4183 -0.5197
+ 40ASP CB 301 4.883 4.360 2.948 0.1645 0.2776 0.0533
+ 40ASP CG 302 4.925 4.419 2.816 -1.1528 0.3488 -0.3443
+ 40ASP OD1 303 4.830 4.493 2.773 -2.8758 -1.1448 0.7324
+ 40ASP OD2 304 5.035 4.438 2.759 -1.6064 -1.1930 -1.8674
+ 41GLY N 305 4.799 4.031 2.904 -1.3091 0.0011 1.6550
+ 41GLY CA 306 4.734 3.913 2.850 0.4362 0.5549 -1.9094
+ 41GLY C 307 4.790 3.789 2.781 1.2629 -0.0457 -0.2048
+ 41GLY O 308 4.907 3.795 2.742 0.3556 0.8889 -3.0448
+ 42GLU N 309 4.709 3.689 2.817 1.8116 -0.5333 -0.3067
+ 42GLU CA 310 4.755 3.549 2.816 -0.7146 -1.4268 -1.0165
+ 42GLU C 311 4.650 3.511 2.716 -1.4350 0.3938 -0.9933
+ 42GLU O 312 4.567 3.427 2.740 -0.6877 0.0016 0.3204
+ 42GLU CB 313 4.707 3.516 2.954 -0.4814 0.2128 -0.5213
+ 42GLU CG 314 4.818 3.482 3.043 -0.5799 -1.3586 -0.9773
+ 42GLU CD 315 4.958 3.528 2.994 -0.7537 -0.6413 -0.8061
+ 42GLU OE1 316 5.028 3.589 3.084 -1.5540 -0.8967 -0.0007
+ 42GLU OE2 317 5.028 3.431 2.945 -0.1668 -0.3416 -0.5738
+ 43TRP N 318 4.643 3.585 2.608 -0.0818 -0.3557 -1.6268
+ 43TRP CA 319 4.533 3.594 2.511 -1.2938 -0.8785 -0.3320
+ 43TRP C 320 4.410 3.512 2.516 -1.0157 -1.4069 -1.7880
+ 43TRP O 321 4.392 3.399 2.471 -2.8227 -1.5398 -0.8353
+ 43TRP CB 322 4.607 3.576 2.379 0.7839 0.0108 0.6590
+ 43TRP CG 323 4.664 3.436 2.370 -0.2715 -0.3477 -0.7465
+ 43TRP CD1 324 4.631 3.304 2.344 -1.2422 0.2775 -2.9821
+ 43TRP CD2 325 4.774 3.415 2.457 0.1405 0.5616 -1.0342
+ 43TRP NE1 326 4.727 3.212 2.380 -1.4679 1.3981 0.9238
+ 43TRP CE2 327 4.816 3.280 2.458 -1.7599 -0.1494 2.6878
+ 43TRP CE3 328 4.840 3.523 2.520 1.6895 -0.6653 -0.4782
+ 43TRP CZ2 329 4.930 3.242 2.526 0.0328 -0.5255 -0.3175
+ 43TRP CZ3 330 4.945 3.477 2.596 0.6181 -1.4481 0.5704
+ 43TRP CH2 331 4.983 3.339 2.606 1.5208 -1.2827 -0.3492
+ 44THR N 332 4.285 3.552 2.538 -0.2411 -0.5761 1.6733
+ 44THR CA 333 4.196 3.447 2.490 -0.8311 0.4269 0.5152
+ 44THR C 334 4.139 3.496 2.358 1.4269 0.2335 -0.5735
+ 44THR O 335 4.095 3.412 2.277 0.6988 1.2683 -1.2753
+ 44THR CB 336 4.093 3.384 2.580 -0.5048 1.1653 1.4150
+ 44THR OG1 337 4.015 3.291 2.508 1.1703 1.9353 -1.5795
+ 44THR CG2 338 4.063 3.454 2.710 0.8194 -0.2892 2.5372
+ 45TYR N 339 4.132 3.631 2.354 -0.6671 0.1646 -0.4451
+ 45TYR CA 340 4.072 3.701 2.241 -0.6786 0.1235 -0.4639
+ 45TYR C 341 3.942 3.769 2.280 -0.3870 0.8785 -0.7932
+ 45TYR O 342 3.884 3.762 2.388 -0.3675 1.4124 -0.7481
+ 45TYR CB 343 4.069 3.637 2.105 -0.5994 1.1310 -0.9449
+ 45TYR CG 344 4.156 3.721 2.009 1.1039 1.0605 0.4692
+ 45TYR CD1 345 4.069 3.813 1.948 -0.8605 -0.3350 1.0560
+ 45TYR CD2 346 4.282 3.682 1.960 -0.7149 -3.1509 -1.3635
+ 45TYR CE1 347 4.122 3.899 1.857 -0.7670 -0.1525 1.2823
+ 45TYR CE2 348 4.327 3.765 1.859 -0.4066 -0.6498 0.7211
+ 45TYR CZ 349 4.255 3.880 1.825 -0.8501 -0.7577 1.2913
+ 45TYR OH 350 4.326 3.940 1.723 -2.6472 -1.4269 -0.4221
+ 46ASP N 351 3.871 3.836 2.190 -1.0397 -0.2606 -1.1458
+ 46ASP CA 352 3.773 3.936 2.228 0.1962 0.5100 0.0700
+ 46ASP C 353 3.751 3.986 2.372 0.5539 0.5102 0.1242
+ 46ASP O 354 3.683 4.087 2.389 -0.1937 0.2836 -1.4303
+ 46ASP CB 355 3.635 3.887 2.189 0.5059 -0.3314 0.0164
+ 46ASP CG 356 3.643 3.837 2.047 1.2329 0.8247 -0.3619
+ 46ASP OD1 357 3.744 3.769 2.020 1.0518 0.3658 0.1091
+ 46ASP OD2 358 3.577 3.876 1.947 0.1638 -0.7160 -0.2867
+ 47ASP N 359 3.826 3.944 2.472 -0.4026 -1.7850 -0.0693
+ 47ASP CA 360 3.870 4.016 2.590 0.8484 0.6365 -1.9346
+ 47ASP C 361 3.959 4.138 2.582 0.2307 1.3127 0.6874
+ 47ASP O 362 4.016 4.167 2.477 -1.5146 0.7016 -0.4721
+ 47ASP CB 363 3.931 3.915 2.684 0.2383 1.0442 -1.0888
+ 47ASP CG 364 4.057 3.855 2.631 -1.1082 -1.7099 -1.3354
+ 47ASP OD1 365 4.158 3.883 2.702 -0.2783 2.1742 -3.7664
+ 47ASP OD2 366 4.101 3.909 2.528 0.5220 -1.5201 -0.5779
+ 48ALA N 367 3.959 4.234 2.675 0.1709 -0.5630 2.7282
+ 48ALA CA 368 4.057 4.338 2.650 -0.2165 -0.2490 2.5112
+ 48ALA C 369 4.124 4.414 2.767 -0.0290 0.6865 1.8093
+ 48ALA O 370 4.163 4.355 2.868 0.7108 -0.8032 0.6892
+ 48ALA CB 371 3.992 4.444 2.563 0.7766 -2.1540 -0.7564
+ 49THR N 372 4.105 4.544 2.781 0.5822 1.1256 -0.9439
+ 49THR CA 373 4.135 4.617 2.902 0.8540 -1.6135 0.7211
+ 49THR C 374 4.070 4.561 3.025 -0.1875 -0.7500 0.5809
+ 49THR O 375 4.111 4.604 3.130 0.6347 1.1345 -0.4757
+ 49THR CB 376 4.121 4.767 2.901 1.3806 -1.5525 -0.7724
+ 49THR OG1 377 4.062 4.803 2.776 -0.4003 1.6892 0.8759
+ 49THR CG2 378 4.255 4.813 2.953 1.4767 0.4750 -2.6967
+ 50LYS N 379 3.941 4.531 3.015 -0.4473 0.7314 -0.8447
+ 50LYS CA 380 3.870 4.476 3.129 0.4677 -2.0666 -1.5312
+ 50LYS C 381 3.727 4.456 3.083 -0.4756 1.1996 -0.3315
+ 50LYS O 382 3.649 4.552 3.089 -1.9475 -0.0361 2.1806
+ 50LYS CB 383 3.876 4.569 3.253 1.0238 -0.2003 -2.9017
+ 50LYS CG 384 3.788 4.702 3.247 1.5875 0.3625 -0.1995
+ 50LYS CD 385 3.776 4.757 3.384 1.1792 0.0886 -0.1221
+ 50LYS CE 386 3.691 4.874 3.424 -0.6768 -1.5347 0.8294
+ 50LYS NZ 387 3.714 4.969 3.312 -1.9675 0.9057 2.5343
+ 51THR N 388 3.699 4.342 3.022 -0.0193 0.4876 0.7515
+ 51THR CA 389 3.571 4.277 3.043 -0.0162 0.3676 0.4040
+ 51THR C 390 3.451 4.370 3.046 0.8195 1.5778 -1.6581
+ 51THR O 391 3.441 4.465 3.125 -1.3383 1.9259 -2.2687
+ 51THR CB 392 3.581 4.218 3.180 -0.4419 0.2637 0.3937
+ 51THR OG1 393 3.457 4.189 3.244 -0.1908 -0.6275 0.4878
+ 51THR CG2 394 3.674 4.322 3.235 1.1387 -0.8336 -0.1088
+ 52PHE N 395 3.335 4.361 2.981 -1.5557 0.0665 2.3634
+ 52PHE CA 396 3.244 4.474 2.959 -0.7138 0.3966 0.2856
+ 52PHE C 397 3.163 4.430 3.080 -0.1201 0.3059 0.6530
+ 52PHE O 398 3.055 4.486 3.112 0.7463 3.0924 -0.9678
+ 52PHE CB 399 3.138 4.447 2.853 -0.0613 -0.3332 -0.2020
+ 52PHE CG 400 3.169 4.390 2.723 0.9187 -0.0845 -0.0860
+ 52PHE CD1 401 3.270 4.448 2.646 0.7567 -0.1741 -0.3669
+ 52PHE CD2 402 3.089 4.292 2.665 0.2434 -0.1766 0.9739
+ 52PHE CE1 403 3.268 4.400 2.514 0.4798 1.1856 -0.8683
+ 52PHE CE2 404 3.087 4.241 2.529 2.8801 -1.1424 1.2424
+ 52PHE CZ 405 3.172 4.318 2.459 0.5003 0.5254 0.0576
+ 53THR N 406 3.235 4.370 3.173 -0.6904 0.6297 1.3076
+ 53THR CA 407 3.174 4.363 3.305 -1.9534 -0.2712 0.7023
+ 53THR C 408 3.194 4.486 3.393 -0.1545 -0.5365 0.7218
+ 53THR O 409 3.308 4.523 3.413 0.4866 -0.9861 -1.8553
+ 53THR CB 410 3.177 4.248 3.408 -0.2648 -0.4948 0.4466
+ 53THR OG1 411 3.309 4.257 3.465 -0.2161 -1.1958 0.4466
+ 53THR CG2 412 3.132 4.124 3.337 -3.4434 0.3828 0.7719
+ 54VAL N 413 3.097 4.579 3.396 -0.2514 -0.5841 -0.4915
+ 54VAL CA 414 3.134 4.715 3.428 -1.5466 -0.1050 -0.9519
+ 54VAL C 415 3.067 4.770 3.556 1.3182 -0.1569 0.6504
+ 54VAL O 416 3.119 4.846 3.639 -0.5489 1.3459 0.5180
+ 54VAL CB 417 3.138 4.823 3.313 0.0611 1.3754 0.4445
+ 54VAL CG1 418 3.101 4.967 3.361 1.4731 1.4593 1.3524
+ 54VAL CG2 419 3.287 4.842 3.272 0.6921 1.1369 2.5168
+ 55THR N 420 2.936 4.755 3.557 1.1639 1.0835 0.7063
+ 55THR CA 421 2.858 4.763 3.680 -1.2771 0.1129 -0.6899
+ 55THR C 422 2.780 4.889 3.714 -1.5856 0.1686 -1.5788
+ 55THR O 423 2.693 4.906 3.798 1.1921 -0.8574 1.7814
+ 55THR CB 424 2.911 4.669 3.787 0.0642 -0.0255 -1.4524
+ 55THR OG1 425 3.001 4.570 3.742 1.0641 0.0621 0.2631
+ 55THR CG2 426 2.786 4.580 3.803 -1.4997 2.3882 0.7453
+ 56GLUT N 427 2.852 4.999 3.693 -0.9772 -0.0371 -0.6440
+ 56GLUT CA 428 2.766 5.105 3.639 -0.6244 0.3046 -0.5350
+ 56GLUT C 429 2.712 5.106 3.495 -0.6536 -1.7994 -0.5641
+ 56GLUT O 430 2.625 5.194 3.466 -2.0098 -3.1308 -0.6910
+ 56GLUT CB 431 2.875 5.206 3.620 -1.5745 0.9163 -3.1456
+ 56GLUT CG 432 2.973 5.192 3.509 2.0870 0.8395 -0.1300
+ 56GLUT CD 433 2.937 5.297 3.404 0.7246 -0.0781 -0.6239
+ 56GLUT OE1 434 2.851 5.374 3.452 1.1253 -0.5275 0.8912
+ 56GLUT OE2 435 3.044 5.347 3.369 0.4820 2.2158 1.5869
+ 56GLUT OXT 436 2.763 5.015 3.424 0.6892 -0.3818 -1.4774
+ 9.78680 9.78680 9.78680
--
GitLab
From bfd12b27505d36cc0df2e8884872a703b01568dd Mon Sep 17 00:00:00 2001
From: carlocamilloni <carlo.camilloni@gmail.com>
Date: Tue, 23 Jul 2019 15:54:41 +0200
Subject: [PATCH 079/167] lugano6c
---
user-doc/tutorials/aa-lugano-6c.txt | 74 +++++++++++++++++++++
user-doc/tutorials/lugano-6c/H-transfer.inp | 71 ++++++++++++++++++++
user-doc/tutorials/lugano-6c/H-transfer.pdb | 24 +++++++
3 files changed, 169 insertions(+)
create mode 100644 user-doc/tutorials/aa-lugano-6c.txt
create mode 100644 user-doc/tutorials/lugano-6c/H-transfer.inp
create mode 100644 user-doc/tutorials/lugano-6c/H-transfer.pdb
diff --git a/user-doc/tutorials/aa-lugano-6c.txt b/user-doc/tutorials/aa-lugano-6c.txt
new file mode 100644
index 000000000..29d857555
--- /dev/null
+++ b/user-doc/tutorials/aa-lugano-6c.txt
@@ -0,0 +1,74 @@
+/**
+\page lugano-6c Lugano tutorial: Computing proton transfer in water
+
+\section lugano-6c-aim Aims
+
+In this tutorial I will show you how you can use PLUMED and metadynamics in combinations with CP2K.
+
+\section lugano-6c-lo Objectives
+
+Once this tutorial is completed students will
+
+- Know how to enhance the sampling in an ab initio simulation.
+
+\section lugano-6c-resources Resources
+
+The \tarball{lugano-6c} for this project contains the following files:
+
+- xx:
+- xx:
+
+This tutorial has been tested on v2.5 but it should also work with other versions of PLUMED.
+
+\section lugano-6c-intro Introduction
+
+For this tutorial we will consider a practical application. The aim is that of studying proton transfer in water.
+The system is simplified and the accuracy of the ab initio simulation is not production like so do not reuse the
+CP2K input for real-life applications.
+
+\section lugano-6c-exercises Exercises
+
+In this example the system is initially in a configuration where there are H3O+ and an OH- molecule separated by a few
+other water molecules. In a standard MD the system will quickly equilbrate. Here the aim is to use metadynamics to estimate
+the free energy of this process and to understand the role of the solvent.
+
+CP2K includes natively the interface for PLUMED but it must be compiled using the proper flags, check CP2K installation instructions.
+
+
+\section lugano-6c-ex-1 Exercise 1: Preliminary run
+
+The starting configuration is represented in the H-transfer.pdb. While a simple CP2K input file to perform BO-MD is written in
+H-transfer.inp. In particular here the section to enable PLUMED is commented out initially.
+
+\verbatim
+# &FREE_ENERGY
+# &METADYN
+# USE_PLUMED .TRUE.
+# PLUMED_INPUT_FILE ./plumed.dat
+# &END METADYN
+# &END FREE_ENERGY
+\endverbatim
+
+To run a prelimnary simulation it is enough to:
+
+\verbatim
+cp2k.sopt H-transfer.inp >& log &
+\endverbatim
+
+use the plumed \ref driver and VMD to choose to water molecule relatively far apart to study the proton transfer.
+
+\section lugano-6c-ex-2 Exercise 2: Proton transfer
+
+In this exercise you are challanged to
+- Select two water molecule to be kept far apart using UPPER_WALLS and the distance between their two oxygen atoms.
+- Use the distances of an hydrogen from both oxygens to setup a first \ref METAD calculation to study the proton transfer between the selected water molecules
+- Test more complex CVs maybe taking into accout the role of the other molecules.
+- Think how to study proton transfer in a general way instead than between two specif water molecules and using a specific hydrongen.
+
+*/
+
+link: @subpage lugano-6c
+
+description: An exercise to run a simple proton transfer calculation with CP2K
+
+additional-files: lugano-6c
diff --git a/user-doc/tutorials/lugano-6c/H-transfer.inp b/user-doc/tutorials/lugano-6c/H-transfer.inp
new file mode 100644
index 000000000..9a07ff825
--- /dev/null
+++ b/user-doc/tutorials/lugano-6c/H-transfer.inp
@@ -0,0 +1,71 @@
+&MOTION
+ &MD
+ ENSEMBLE NVT
+ STEPS 100
+ TIMESTEP 1.0
+ TEMPERATURE 300.0
+ &THERMOSTAT
+ TYPE CSVR
+ &CSVR
+ TIMECON 1.0
+ &END CSVR
+ &END THERMOSTAT
+ &END MD
+# &FREE_ENERGY
+# &METADYN
+# USE_PLUMED .TRUE.
+# PLUMED_INPUT_FILE ./plumed.dat
+# &END METADYN
+# &END FREE_ENERGY
+&END MOTION
+&FORCE_EVAL
+ METHOD Quickstep
+ &DFT
+ BASIS_SET_FILE_NAME BASIS_SET
+ POTENTIAL_FILE_NAME POTENTIAL
+ &MGRID
+ CUTOFF 340
+ REL_CUTOFF 50
+ &END MGRID
+ &SCF
+ EPS_SCF 1.0E-6
+ MAX_SCF 100
+ SCF_GUESS atomic
+ &OT
+ PRECONDITIONER FULL_ALL
+ MINIMIZER DIIS
+ &END OT
+ &END SCF
+ &XC
+ &XC_FUNCTIONAL BLYP
+ &END XC_FUNCTIONAL
+ &END XC
+ &PRINT
+ &E_DENSITY_CUBE
+ &END E_DENSITY_CUBE
+ &END PRINT
+ &END DFT
+ &SUBSYS
+ &CELL
+ ABC 7.83 7.83 7.83
+ &END CELL
+ &TOPOLOGY
+ COORD_FILE_NAME H-transfer.pdb
+ COORD_FILE_FORMAT PDB
+ CONN_FILE_FORMAT OFF
+ &END TOPOLOGY
+ &KIND O
+ BASIS_SET DZVP-GTH-BLYP
+ POTENTIAL GTH-BLYP-q6
+ &END KIND
+ &KIND H
+ BASIS_SET DZVP-GTH-BLYP
+ POTENTIAL GTH-BLYP-q1
+ &END KIND
+ &END SUBSYS
+&END FORCE_EVAL
+&GLOBAL
+ PROJECT water
+ RUN_TYPE MD
+ PRINT_LEVEL LOW
+&END GLOBAL
diff --git a/user-doc/tutorials/lugano-6c/H-transfer.pdb b/user-doc/tutorials/lugano-6c/H-transfer.pdb
new file mode 100644
index 000000000..6b7e7cdcb
--- /dev/null
+++ b/user-doc/tutorials/lugano-6c/H-transfer.pdb
@@ -0,0 +1,24 @@
+TITLE Great Red Oystrich Makes All Chemists Sane
+REMARK THIS IS A SIMULATION BOX
+CRYST1 7.833 7.833 7.833 90.00 90.00 90.00 P 1 1
+MODEL 1
+ATOM 1 O X 1 4.581 4.735 5.631 1.00 1.00 O
+ATOM 2 H X 1 5.199 4.170 6.091 1.00 1.00 H
+ATOM 3 H X 1 5.118 5.381 5.164 1.00 1.00 H
+ATOM 4 O X 2 3.653 3.608 3.602 1.00 1.00 O
+ATOM 5 H X 2 3.966 4.159 2.889 1.00 1.00 H
+ATOM 6 H X 2 4.043 3.983 4.401 1.00 1.00 H
+ATOM 7 H X 2 3.000 3.000 3.500 1.00 1.00 H
+ATOM 8 O X 3 1.928 5.497 6.431 1.00 1.00 O
+ATOM 9 H X 3 2.647 5.304 5.854 1.00 1.00 H
+ATOM 10 H X 3 2.328 5.917 7.181 1.00 1.00 H
+ATOM 11 O X 4 0.985 2.453 3.015 1.00 1.00 O
+ATOM 12 H X 4 1.897 2.654 3.256 1.00 1.00 H
+ATOM 13 H X 4 0.599 3.323 2.815 1.00 1.00 H
+ATOM 14 O X 5 5.832 0.673 2.536 1.00 1.00 O
+ATOM 15 H X 5 5.366 1.370 2.061 1.00 1.00 H
+ATOM 16 H X 5 5.324 0.534 3.334 1.00 1.00 H
+ATOM 17 O X 6 6.631 6.362 2.080 1.00 1.00 O
+ATOM 18 H X 6 6.378 5.465 1.850 1.00 1.00 H
+TER
+ENDMDL
--
GitLab
From 0213b24f733f0be5d63248e6f728d5b959e3e5ee Mon Sep 17 00:00:00 2001
From: carlocamilloni <carlo.camilloni@gmail.com>
Date: Tue, 23 Jul 2019 15:56:03 +0200
Subject: [PATCH 080/167] lugano6c
---
user-doc/tutorials/aa-lugano-6c.txt | 4 ++--
1 file changed, 2 insertions(+), 2 deletions(-)
diff --git a/user-doc/tutorials/aa-lugano-6c.txt b/user-doc/tutorials/aa-lugano-6c.txt
index 29d857555..95262549f 100644
--- a/user-doc/tutorials/aa-lugano-6c.txt
+++ b/user-doc/tutorials/aa-lugano-6c.txt
@@ -15,8 +15,8 @@ Once this tutorial is completed students will
The \tarball{lugano-6c} for this project contains the following files:
-- xx:
-- xx:
+- H-transfer.inp: a CP2K input file to perform BO-MD and Free Energy calculations with PLUMED
+- H-transfer.pdb: a PDB file with the starting configuration for a few water molecules
This tutorial has been tested on v2.5 but it should also work with other versions of PLUMED.
--
GitLab
From e557c55205ca61a9decc507502a72c578eff74e9 Mon Sep 17 00:00:00 2001
From: carlocamilloni <carlo.camilloni@gmail.com>
Date: Tue, 23 Jul 2019 16:12:48 +0200
Subject: [PATCH 081/167] some fix in the tutorials
---
...coordinates.png => marvel-2-pca-coordinates.png} | Bin
...o-2-trans-state.png => marvel-2-trans-state.png} | Bin
user-doc/tutorials/aa-lugano-1.txt | 4 +---
user-doc/tutorials/aa-lugano-2.txt | 2 +-
4 files changed, 2 insertions(+), 4 deletions(-)
rename user-doc/figs/{lugano-2-pca-coordinates.png => marvel-2-pca-coordinates.png} (100%)
rename user-doc/figs/{lugano-2-trans-state.png => marvel-2-trans-state.png} (100%)
diff --git a/user-doc/figs/lugano-2-pca-coordinates.png b/user-doc/figs/marvel-2-pca-coordinates.png
similarity index 100%
rename from user-doc/figs/lugano-2-pca-coordinates.png
rename to user-doc/figs/marvel-2-pca-coordinates.png
diff --git a/user-doc/figs/lugano-2-trans-state.png b/user-doc/figs/marvel-2-trans-state.png
similarity index 100%
rename from user-doc/figs/lugano-2-trans-state.png
rename to user-doc/figs/marvel-2-trans-state.png
diff --git a/user-doc/tutorials/aa-lugano-1.txt b/user-doc/tutorials/aa-lugano-1.txt
index 444f66433..b56d58fa1 100644
--- a/user-doc/tutorials/aa-lugano-1.txt
+++ b/user-doc/tutorials/aa-lugano-1.txt
@@ -314,7 +314,7 @@ the GB1 protein:
- traj-broken.xtc: the original GROMACS trajectory in which GB1 is broken by periodic boundary conditions
- traj-whole.xtc: the trajectory processed by the `gmx trjconv` utility to fix PBCs discontinuities
-In many PLUMED CVs, PBCs are automatically taken into account unless a special option (\ref NOPBC) is used.
+In many PLUMED CVs, PBCs are automatically taken into account unless a special option (NOPBC) is used.
In this way, the user can work directly with the raw trajectory `traj-broken.xtc`.
Alternatively, PLUMED can reconstruct internally the coordinates of the system and thus fix discontinuities due to PBCs.
In order to do so, the \ref WHOLEMOLECULES action should be used.
@@ -465,5 +465,3 @@ and then check that the custom CVs are indeed what they are expected by plotting
link: @subpage lugano-1
description: This tutorial explains the syntax of the PLUMED input file and how to use PLUMED to analyze CVs
-
-additional-files: lugano-1
diff --git a/user-doc/tutorials/aa-lugano-2.txt b/user-doc/tutorials/aa-lugano-2.txt
index 2ad02c805..9fef70f06 100644
--- a/user-doc/tutorials/aa-lugano-2.txt
+++ b/user-doc/tutorials/aa-lugano-2.txt
@@ -414,7 +414,7 @@ restraint-phi: RESTRAINT ...
PRINT STRIDE=20 ARG=phi,psi,restraint-phi.bias FILE=COLVAR
\endplumedfile
-The @replicas syntax allow to define different values for a variable for the different replicas.
+The \@replicas syntax allow to define different values for a variable for the different replicas.
\verbatim
mpiexec -np 25 gmx_mpi -s topol -plumed plumed.dat -multi 25 -replex 100 -nb cpu -nsteps 100000
--
GitLab
From e4a31878a09aea89b8b97a09701e680a6b530610 Mon Sep 17 00:00:00 2001
From: carlocamilloni <carlo.camilloni@gmail.com>
Date: Tue, 23 Jul 2019 16:14:02 +0200
Subject: [PATCH 082/167] lugano 6d fix
---
user-doc/tutorials/aa-lugano-6d.txt | 2 +-
1 file changed, 1 insertion(+), 1 deletion(-)
diff --git a/user-doc/tutorials/aa-lugano-6d.txt b/user-doc/tutorials/aa-lugano-6d.txt
index 63cc52a9b..7dd93bf64 100644
--- a/user-doc/tutorials/aa-lugano-6d.txt
+++ b/user-doc/tutorials/aa-lugano-6d.txt
@@ -1,5 +1,5 @@
/**
-\page lugano-6d Trieste tutorial: Folding free energy for a protein described by a go-model
+\page lugano-6d Lugano tutorial: Folding free energy for a protein described by a go-model
\section lugano-6d-aims Aims
--
GitLab
From 02449f263b593ebf28e6a4bdc211f9f9081a180e Mon Sep 17 00:00:00 2001
From: Giovanni Bussi <giovanni.bussi@gmail.com>
Date: Tue, 23 Jul 2019 16:27:12 +0200
Subject: [PATCH 083/167] fixes after tutorial
---
user-doc/tutorials/aa-lugano-3.txt | 8 ++++----
1 file changed, 4 insertions(+), 4 deletions(-)
diff --git a/user-doc/tutorials/aa-lugano-3.txt b/user-doc/tutorials/aa-lugano-3.txt
index bd9c9b031..a45f673ef 100644
--- a/user-doc/tutorials/aa-lugano-3.txt
+++ b/user-doc/tutorials/aa-lugano-3.txt
@@ -311,7 +311,7 @@ __FILL__ # here goes the definitions of the CVs
# Activate well-tempered metadynamics in phi
metad: __FILL__ ARG=__FILL__ ...
# Deposit a Gaussian every 500 time steps, with initial height equal to 1.2 kJ/mol
- PACE=10000000 HEIGHT=1.2 # <- this is the new stuff!
+ PACE=10000000 HEIGHT=0.0 # <- this is the new stuff!
# the bias factor should be wisely chosen
BIASFACTOR=__FILL__
# Gaussian width (sigma) should be chosen based on CV fluctuation in unbiased run
@@ -350,8 +350,8 @@ The last column will give as, in energy units, the logarithm of the weight of ea
You can easily obtain the weight of each frame using the expression \f$ w\propto \exp\left(\frac{V(s)}{k_BT}\right)\f$.
You might want to read the `COLVAR` file in python and compute a weighted histogram.
-Here we will directly use PLUMED to compute histograms, as you have learned in \ref lugano-2.
-Add the following lines to your input file
+If you want PLUMED to do the histograms for you, you can just add the following
+lines that you learnt in \ref lugano-2 to the plumed input file:
\plumedfile
as: REWEIGHT_BIAS ARG=metad.bias
@@ -396,7 +396,7 @@ shift1: CUSTOM ARG=psi FUNC=x-0.5 PERIODIC=-pi,pi
shift2: CUSTOM ARG=psi FUNC=x+2.5 PERIODIC=-pi,pi
# then compute the barrier energy.
# this would be a Gaussian with wifth 0.3. You can pick the height as you like
-barrier: CUSTOM ARG=shift FUNC=__FILL__*exp(-0.5*x^2/0.2^2) PERIODIC=NO
+barrier: CUSTOM ARG=shift1,shift2 FUNC=__FILL__*exp(-0.5*x^2/0.2^2)+__FILL__*exp(-0.5*y^2/0.2^2) PERIODIC=NO
# then add the barrier to the total energy of the system.
BIASVALUE ARG=barrier
\endplumedfile
--
GitLab
From 7cf6f5ec2bc6a7b48f0bbcc775c4d98886b70aa7 Mon Sep 17 00:00:00 2001
From: Gareth Tribello <gareth.tribello@gmail.com>
Date: Tue, 23 Jul 2019 16:48:06 +0200
Subject: [PATCH 084/167] Added additional files so you can get tar ball for
this exercise
---
user-doc/tutorials/aa-lugano-4.txt | 2 ++
1 file changed, 2 insertions(+)
diff --git a/user-doc/tutorials/aa-lugano-4.txt b/user-doc/tutorials/aa-lugano-4.txt
index bc343abfd..9e728fc53 100644
--- a/user-doc/tutorials/aa-lugano-4.txt
+++ b/user-doc/tutorials/aa-lugano-4.txt
@@ -580,3 +580,5 @@ by reading https://arxiv.org/abs/1812.08213.
link: @subpage lugano-4
description: Calculating error bars
+
+additional-files: lugano-4
--
GitLab
From 69b9daf1a70e07889523bc9fcbd4341de6dc9069 Mon Sep 17 00:00:00 2001
From: carlocamilloni <carlo.camilloni@gmail.com>
Date: Tue, 23 Jul 2019 19:21:33 +0200
Subject: [PATCH 085/167] lug6c
---
user-doc/tutorials/aa-lugano-6c.txt | 2 +-
1 file changed, 1 insertion(+), 1 deletion(-)
diff --git a/user-doc/tutorials/aa-lugano-6c.txt b/user-doc/tutorials/aa-lugano-6c.txt
index 95262549f..e08fa5785 100644
--- a/user-doc/tutorials/aa-lugano-6c.txt
+++ b/user-doc/tutorials/aa-lugano-6c.txt
@@ -60,7 +60,7 @@ use the plumed \ref driver and VMD to choose to water molecule relatively far ap
\section lugano-6c-ex-2 Exercise 2: Proton transfer
In this exercise you are challanged to
-- Select two water molecule to be kept far apart using UPPER_WALLS and the distance between their two oxygen atoms.
+- Select two water molecule to be kept far apart using \ref LOWER_WALLS and the distance between their two oxygen atoms.
- Use the distances of an hydrogen from both oxygens to setup a first \ref METAD calculation to study the proton transfer between the selected water molecules
- Test more complex CVs maybe taking into accout the role of the other molecules.
- Think how to study proton transfer in a general way instead than between two specif water molecules and using a specific hydrongen.
--
GitLab
From 460087730dc42e38d23a0765b5d8314e3871a893 Mon Sep 17 00:00:00 2001
From: Omar Valsson <omar.valsson@gmail.com>
Date: Wed, 24 Jul 2019 09:09:59 +0200
Subject: [PATCH 086/167] Update VES.md to fix links to tutorial (#500)
fix links due to changes in 5770d9120c4baa908a8d362b1695ba13b9879cce
---
user-doc/VES.md | 4 ++--
1 file changed, 2 insertions(+), 2 deletions(-)
diff --git a/user-doc/VES.md b/user-doc/VES.md
index 1156422c8..af1a8261c 100644
--- a/user-doc/VES.md
+++ b/user-doc/VES.md
@@ -109,7 +109,7 @@ Variationally Enhanced Sampling:
\par Tuesday February 14
-\ref lugano-1 "Tutorial 1": Introduction to PLUMED and analyzing molecular simulations
+\ref marvel-1 "Tutorial 1": Introduction to PLUMED and analyzing molecular simulations
\par Wednesday February 15
@@ -122,7 +122,7 @@ Variationally Enhanced Sampling:
\ref ves-lugano2017-ves2 "Tutorial 4": Further on variationally enhanced sampling
Tutorial 5: Advanced collective variables
-- \ref lugano-2 "Path CVs"
+- \ref marvel-2 "Path CVs"
- \ref belfast-10 "Multicolvar"
- \ref belfast-3 "Dimensionality reduction"
--
GitLab
From 680612116f950ddb15ffe193e93133dcd9063909 Mon Sep 17 00:00:00 2001
From: Giovanni Bussi <giovanni.bussi@gmail.com>
Date: Wed, 24 Jul 2019 10:33:33 +0200
Subject: [PATCH 087/167] more lugano 6b
---
user-doc/tutorials/aa-lugano-6b.txt | 85 ++++++++++++++++++++++++++++-
1 file changed, 83 insertions(+), 2 deletions(-)
diff --git a/user-doc/tutorials/aa-lugano-6b.txt b/user-doc/tutorials/aa-lugano-6b.txt
index e6d108485..ae877c455 100644
--- a/user-doc/tutorials/aa-lugano-6b.txt
+++ b/user-doc/tutorials/aa-lugano-6b.txt
@@ -1,15 +1,16 @@
/**
-\page lugano-6b Lugano tutorial: Computing binding free energies
+\page lugano-6b Lugano tutorial: Binding of a ion and a dinucleotide
\section lugano-6b-aim Aims
-In this tutorial I will show you how you can use PLUMED and metadynamics to compute the affinity between two molecules.
+In this tutorial I will show you how you can use PLUMED and metadynamics to study the binding between a ion and a dinucleotide.
\section lugano-6b-lo Objectives
Once this tutorial is completed students will
- Know how to enhance binding between molecules using metadynamics.
+- Know how to analyze metadynamics simulations.
- Know how to compute standard affinities.
\section lugano-6b-resources Resources
@@ -31,8 +32,88 @@ no internal degree of freedom, and instead of a protein with a complex binding p
We are also assuming to know which is the proper binding site, since we can easily guess that the most stable binding will
happen on the phosphate.
+Since running these simulations on your laptop would take too long, you will be able to download
+all the output files for a decently long simulation at this PATH.
+
+Before continuing, please read carefully the `plumed.dat` file since there you will find all the explanations
+about which variables were biased and how.
+
+In case you want to do analysis with python, you can use the included `plumed_pandas.py` module,
+which is a preview of a feature that will be available in plumed 2.6.
+It requires pandas to be installed (use `conda install pandas`) and allows to extract
+colums from a COLVAR file by name.
+It works in this way:
+\verbatim
+> import plumed_pandas
+> import matplotlib.pyplot as plt
+> df=plumed_pandas.read_as_pandas("COLVAR")
+# shows the head of the file:
+> df.head()
+# plot distance between Mg and phosphate
+> plt.plot(df["dp"][:],".")
+# plot coordination number of Mg with water
+> plt.plot(df["cn"][:],".")
+\endverbatim
+
\section lugano-6b-exercises Exercises
+\subsection lugano-6b-ex-1 Exercise 1: Computing the free energy as a function of the biased variables.
+
+As the title says, just compute the free-energy landscape as a function of the biased collective variable
+(namely, distance between the Mg ion and the phosphate and coordination number of the Mg ion with water oxygens).
+
+\subsection lugano-6b-ex-2 Exercise 2: Visualizing the trajectory
+
+This exercise is optional and is not needed to continue with the next points. However, it is
+a very good idea to do it in order to have a better understanding of what the system is doing!
+
+Beware that the periodic boundary conditions were broken. You can adjust them using
+PLUMED with an input like this one (please fill the gaps)
+
+\plumedfile
+MOLINFO STRUCTURE=conf.pdb
+WHOLEMOLECULES ENTITY0=@nucleic
+c: CENTER ATOMS=@nucleic
+mg: GROUP ATOMS=__FILL__ # find the serial number of the Mg ion
+WRAPAROUND AROUND=c ATOMS=mg
+
+# check documentation of WRAPAROUND!
+# you should also know how many atoms make a water molecule
+WRAPAROUND AROUND=c ATOMS=@water GROUPBY=__FILL__
+
+# dump your trajectory
+DUMPATOMS ATOMS=@mdatoms FILE=whole.xtc STRIDE=10
+# writing all atoms you will be able to reuse the same pdb for opening.
+# e.g. vmd conf.pdb whole.xtc
+\endplumedfile
+
+\subsection lugano-6b-ex-3 Exercise 3: Reweighting your free energy
+
+Now reweight your free energy and compute it as a function of:
+- distance between Mg and phosphate
+- distance between Mg and geometric center of RNA
+- coordination number between Mg and water
+
+The free energy as a function of the distance between Mg and geometric center of RNA can
+be used to identify the bulk region.
+In order to do so, normalize it adding the correct entropic term \f$ k_BT \log d^2 \f$, and find
+a region where the free energy is approximately constant to represent the bulk region.
+
+- coordination number between Mg and water _assuming Mg is bound to phosphate_.
+- coordination number between Mg and water _assuming Mg is in the bulk_.
+
+
+\subsection lugano-6b-ex-4 Exercise 4: Standard affinity
+
+Now use the weights that you computed in the previous exercise to
+compute the standard affinity of the Mg to the phosphate. In order to do
+so you should compute the relative probability of seeing the Mg bound to the phosphate
+and in the bulk region.
+
+TO COMPLETE.
+
+\subsection
+
*/
link: @subpage lugano-6b
--
GitLab
From ca11a5b4337f06396be76526fb821c01ba2d67e1 Mon Sep 17 00:00:00 2001
From: carlocamilloni <carlo.camilloni@gmail.com>
Date: Wed, 24 Jul 2019 11:03:05 +0200
Subject: [PATCH 088/167] tut5 fix
---
user-doc/tutorials/aa-lugano-5.txt | 2 +-
1 file changed, 1 insertion(+), 1 deletion(-)
diff --git a/user-doc/tutorials/aa-lugano-5.txt b/user-doc/tutorials/aa-lugano-5.txt
index 8d3683c0d..9e3808f26 100644
--- a/user-doc/tutorials/aa-lugano-5.txt
+++ b/user-doc/tutorials/aa-lugano-5.txt
@@ -182,7 +182,7 @@ pbeta: PARABETARMSD RESIDUES=all STRANDS_CUTOFF=1.0
# determine how good our projection of the trajectory data is.
cc2: COLLECT_FRAMES ARG=alpha,abeta,pbeta
OUTPUT_ANALYSIS_DATA_TO_COLVAR USE_OUTPUT_DATA_FROM=cc2 ARG=cc2.* FILE=secondary_structure_data
-\endplumed
+\endplumedfile
To generate the projection you run the command:
--
GitLab
From de6a81cfa4d6e6f5b093bc17f7a7f693411ad959 Mon Sep 17 00:00:00 2001
From: carlocamilloni <carlo.camilloni@gmail.com>
Date: Wed, 24 Jul 2019 11:35:25 +0200
Subject: [PATCH 089/167] lug-6c
---
user-doc/tutorials/aa-lugano-6c.txt | 3 +++
1 file changed, 3 insertions(+)
diff --git a/user-doc/tutorials/aa-lugano-6c.txt b/user-doc/tutorials/aa-lugano-6c.txt
index e08fa5785..0fdb10a10 100644
--- a/user-doc/tutorials/aa-lugano-6c.txt
+++ b/user-doc/tutorials/aa-lugano-6c.txt
@@ -65,6 +65,9 @@ In this exercise you are challanged to
- Test more complex CVs maybe taking into accout the role of the other molecules.
- Think how to study proton transfer in a general way instead than between two specif water molecules and using a specific hydrongen.
+The number of steps in the simulation is initially set to 100, this should be increased so to allow a more extensive exploration of the conformational space.
+This simulation can be slow and is better run on a workstation with multiple processors.
+
*/
link: @subpage lugano-6c
--
GitLab
From d0bed2faa092da812e8b2c049b6b74c31768b05a Mon Sep 17 00:00:00 2001
From: Massimiliano Bonomi <massimiliano.bonomi@gmail.com>
Date: Wed, 24 Jul 2019 12:11:12 +0200
Subject: [PATCH 090/167] modified installation
---
user-doc/tutorials/aa-lugano-6a.txt | 71 ++---------------------------
1 file changed, 4 insertions(+), 67 deletions(-)
diff --git a/user-doc/tutorials/aa-lugano-6a.txt b/user-doc/tutorials/aa-lugano-6a.txt
index 282c1f86f..8ae3d777d 100644
--- a/user-doc/tutorials/aa-lugano-6a.txt
+++ b/user-doc/tutorials/aa-lugano-6a.txt
@@ -10,10 +10,7 @@ used for the enhanced sampled algorithm.
\section lugano-6a-lo Objectives
-Once this tutorial is completed students will
-
-- Know how to compile LAMMPS together with PLUMED
-- Have used PLUMED coupled with LAMMPS to perform an investigation of their own design
+Once this tutorial is completed students will have used PLUMED coupled with LAMMPS to perform an investigation of their own design.
\section lugano-6a-resources Resources
@@ -43,75 +40,15 @@ that the method proposed is not a particularly good way to investigate the pheno
\subsection lugano-6a-installation Installing LAMMPS with PLUMED
-You can get a copy of LAMMPS from this website:
-
-https://lammps.sandia.gov/download.html
-
-In preparing the material for this exercises I downloaded the latest stable release C++ source. You can try to download the pre-built executables. I did
-not do this, however, as I have a Mac and have broken many things on it in the past by using homebrew. I therefore am, as a rule, distrustful of homebrew.
-I thus instead made a directory called:
-
-\verbatim
-/Users/gareth/Plumed-tutorial/LAMMPS
-\endverbatim
-
-On my directory, I copied the downloaded LAMMPS tar ball into this directory and extracted it from the tar ball using the command:
-
-\verbatim
-tar -xvf lammps-5Jun19.tar
-\endverbatim
-
-Once this operation was completed I found that when I ls the LAMMPS directory I created I have the following files:
-
-\verbatim
-lammps-5Jun19 lammps-5Jun19.tar
-\endverbatim
-
-Before building LAMMPS I rebuilt a version of PLUMED to link with LAMMPS. I did this using the following commands:
+You can find the instructions about how to install LAMMPS patched with PLUMED here:
\verbatim
-./configure --enable-modules=all --prefix=/Users/gareth/Plumed-tutorial/LAMMPS
-make
-make install
+https://github.com/plumed/conda#install-lammps
\endverbatim
-I set the --prefix flag here to the directory I created to hold my compiled version of LAMMPS here rather than using the default in order to be able to control exactly what version of PLUMED I was linking
-LAMMPS with. Setting the prefix in this way ensures that once the above three commands have been run the contents of the LAMMPS directory I created in the first step are as follows:
-
-\verbatim
-bin include lammps-5Jun19 lammps-5Jun19.tar lib
-\endverbatim
-
-To build LAMMPS we now issue the following commands:
-
-\verbatim
-cd lammps-5Jun19
-mkdir build
-cd build
-export PKG_CONFIG_PATH=$PKG_CONFIG_PATH:/Users/gareth/Plumed-tutorial/LAMMPS/lib/pkgconfig
-cmake -D PKG_MANYBODY=yes -D PKG_KSPACE=yes -D PKG_MOLECULE=yes -D PKG_RIGID=yes -D PKG_USER-PLUMED=yes ../cmake
-\endverbatim
-
-LAMMPS requires cmake, ffmpeg, gsl and xdrfile, which for some reason were not installed on my computer. I therefore installed these packages using the commands:
-
-\verbatim
-sudo port install cmake
-sudo port install ffmpeg
-sudo port install gsl
-sudo port install xdrfile
-\endverbatim
-
-Finally now that cmake was installed I could build LAMMPS using the command:
-
-\verbatim
-make
-\endverbatim
-
-This generates an executable called lmp in the build directory, which is used for the remainder of the exercises in this tutorial.
-
\subsection lugano-6a-setup-equilibration Setting up the simulation and equilibrating
-Having compiled LAMMPS we can now run a simulation with LAMMPS. If we take the input lammps-equilibration.in that we downloaded from the tarball we can run this simulation using the following commands:
+We can now run a simulation with LAMMPS. If we take the input lammps-equilibration.in that we downloaded from the tarball we can run this simulation using the following commands:
\verbatim
touch plumed.dat
--
GitLab
From d8bf8c17d66aa27dd92826deae7c174acbb044ce Mon Sep 17 00:00:00 2001
From: Giovanni Bussi <giovanni.bussi@gmail.com>
Date: Wed, 24 Jul 2019 12:18:58 +0200
Subject: [PATCH 091/167] lugano 6b figs
---
user-doc/figs/lugano-6b-fes.png | Bin 0 -> 14157 bytes
user-doc/figs/lugano-6b-ffcn.png | Bin 0 -> 5331 bytes
user-doc/figs/lugano-6b-ffdc.png | Bin 0 -> 6373 bytes
user-doc/figs/lugano-6b-ffdnUB.png | Bin 0 -> 7171 bytes
user-doc/figs/lugano-6b-ffdp.png | Bin 0 -> 4356 bytes
user-doc/figs/lugano-6b-ffdpUB.png | Bin 0 -> 5287 bytes
6 files changed, 0 insertions(+), 0 deletions(-)
create mode 100644 user-doc/figs/lugano-6b-fes.png
create mode 100644 user-doc/figs/lugano-6b-ffcn.png
create mode 100644 user-doc/figs/lugano-6b-ffdc.png
create mode 100644 user-doc/figs/lugano-6b-ffdnUB.png
create mode 100644 user-doc/figs/lugano-6b-ffdp.png
create mode 100644 user-doc/figs/lugano-6b-ffdpUB.png
diff --git a/user-doc/figs/lugano-6b-fes.png b/user-doc/figs/lugano-6b-fes.png
new file mode 100644
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--
GitLab
From da09a6636795beac226b2ecd3241c241b5015048 Mon Sep 17 00:00:00 2001
From: Giovanni Bussi <giovanni.bussi@gmail.com>
Date: Wed, 24 Jul 2019 12:23:08 +0200
Subject: [PATCH 092/167] lugano 6
---
user-doc/figs/lugano-6b-ffcn.png | Bin 5331 -> 5117 bytes
user-doc/figs/lugano-6b-ffdc.png | Bin 6373 -> 6511 bytes
user-doc/figs/lugano-6b-ffdnUB.png | Bin 7171 -> 6584 bytes
user-doc/figs/lugano-6b-ffdp.png | Bin 4356 -> 4677 bytes
user-doc/figs/lugano-6b-ffdpUB.png | Bin 5287 -> 5219 bytes
user-doc/tutorials/aa-lugano-6b.txt | 42 +++++++++++++++++++++++-----
6 files changed, 35 insertions(+), 7 deletions(-)
diff --git a/user-doc/figs/lugano-6b-ffcn.png b/user-doc/figs/lugano-6b-ffcn.png
index 563111f9feab419dc088ecf818ee1e813a5cf38e..9b57adf7e88692358e72c4139273e974de373008 100644
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diff --git a/user-doc/figs/lugano-6b-ffdc.png b/user-doc/figs/lugano-6b-ffdc.png
index c6a7ffbc4fe4885c9389c133234bdfed2d809414..d60913d628534d6b10651121b5ee352429dd8e61 100644
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diff --git a/user-doc/figs/lugano-6b-ffdpUB.png b/user-doc/figs/lugano-6b-ffdpUB.png
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diff --git a/user-doc/tutorials/aa-lugano-6b.txt b/user-doc/tutorials/aa-lugano-6b.txt
index ae877c455..329b2fae4 100644
--- a/user-doc/tutorials/aa-lugano-6b.txt
+++ b/user-doc/tutorials/aa-lugano-6b.txt
@@ -15,10 +15,7 @@ Once this tutorial is completed students will
\section lugano-6b-resources Resources
-The \tarball{lugano-6b} for this project contains the following files:
-
-- xx:
-- xx:
+The reference trajectory and other files can be obtained at XXX
This tutorial has been tested on v2.5 but it should also work with other versions of PLUMED.
@@ -32,10 +29,14 @@ no internal degree of freedom, and instead of a protein with a complex binding p
We are also assuming to know which is the proper binding site, since we can easily guess that the most stable binding will
happen on the phosphate.
-Since running these simulations on your laptop would take too long, you will be able to download
-all the output files for a decently long simulation at this PATH.
+Since running these simulations on your laptop would take too long, you will start
+with the output files obtained with a decently long simulation and analyse them.
+
+\warning The trajectory is too short (approx 20ns) to obtain converged results!
+To get real numbers, please run it longer.
-Before continuing, please read carefully the `plumed.dat` file since there you will find all the explanations
+Before continuing, please read carefully the `plumed.dat` file that was used to produce the
+simulation, since there you will find all the explanations
about which variables were biased and how.
In case you want to do analysis with python, you can use the included `plumed_pandas.py` module,
@@ -61,6 +62,17 @@ It works in this way:
As the title says, just compute the free-energy landscape as a function of the biased collective variable
(namely, distance between the Mg ion and the phosphate and coordination number of the Mg ion with water oxygens).
+You should just use \ref sum_hills with the usual options. In order to visualize the result with gnuplot
+you might use something like this:
+
+\verbatim
+gnuplot> set pm3d map
+gnuplot> p "fes.dat" u 1:2:3
+\endverbatim
+
+You should obtain a plot similar to this one:
+
+\image html lugano-6b-fes.png "Free energy as a function of distance from phosphate and coordination with water"
\subsection lugano-6b-ex-2 Exercise 2: Visualizing the trajectory
@@ -98,10 +110,26 @@ The free energy as a function of the distance between Mg and geometric center of
be used to identify the bulk region.
In order to do so, normalize it adding the correct entropic term \f$ k_BT \log d^2 \f$, and find
a region where the free energy is approximately constant to represent the bulk region.
+You can for instance use the following commands in gnuplot
+\verbatim
+gnuplot> p "fes_dc" u 1:2 , "" u 1:($2+2.5*log($1)
+\endverbatim
+Below you can find reference results
+
+\image html lugano-6b-ffdp.png "Free energy as a function of distance between Mg and phosphate"
+\image html lugano-6b-ffdc.png "Free energy as a function of distance between Mg and RNA center"
+\image html lugano-6b-ffcn.png "Free energy as a function of coordination between Mg and water oxygens"
+
+Also try to compute conditional free energies:
- coordination number between Mg and water _assuming Mg is bound to phosphate_.
- coordination number between Mg and water _assuming Mg is in the bulk_.
+A possible way to do so you can use \ref UPDATE_IF to extract portions of
+trajectory such that the Mg is bound or unbound.
+
+Below you can find reference results
+\image html lugano-6b-ffUB.png "Free energy as a function of coordination between Mg and water oxygens, both for Mg bound and unbound"
\subsection lugano-6b-ex-4 Exercise 4: Standard affinity
--
GitLab
From 86ac62310b964f44bb5b4e68c4aba4a0c65d9642 Mon Sep 17 00:00:00 2001
From: Giovanni Bussi <giovanni.bussi@gmail.com>
Date: Wed, 24 Jul 2019 12:35:21 +0200
Subject: [PATCH 093/167] more
---
user-doc/figs/lugano-6b-ffdpUB.png | Bin 5219 -> 0 bytes
user-doc/tutorials/aa-lugano-6b.txt | 13 ++++++++-----
2 files changed, 8 insertions(+), 5 deletions(-)
delete mode 100644 user-doc/figs/lugano-6b-ffdpUB.png
diff --git a/user-doc/figs/lugano-6b-ffdpUB.png b/user-doc/figs/lugano-6b-ffdpUB.png
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diff --git a/user-doc/tutorials/aa-lugano-6b.txt b/user-doc/tutorials/aa-lugano-6b.txt
index 329b2fae4..a5aa3cae2 100644
--- a/user-doc/tutorials/aa-lugano-6b.txt
+++ b/user-doc/tutorials/aa-lugano-6b.txt
@@ -15,7 +15,10 @@ Once this tutorial is completed students will
\section lugano-6b-resources Resources
-The reference trajectory and other files can be obtained at XXX
+The reference trajectory and other files can be obtained at this path
+\verbatim
+https://github.com/plumed/lugano2019/raw/master/lugano-6b.tgz
+\endverbatim
This tutorial has been tested on v2.5 but it should also work with other versions of PLUMED.
@@ -129,7 +132,7 @@ A possible way to do so you can use \ref UPDATE_IF to extract portions of
trajectory such that the Mg is bound or unbound.
Below you can find reference results
-\image html lugano-6b-ffUB.png "Free energy as a function of coordination between Mg and water oxygens, both for Mg bound and unbound"
+\image html lugano-6b-ffcnUB.png "Free energy as a function of coordination between Mg and water oxygens, both for Mg bound and unbound"
\subsection lugano-6b-ex-4 Exercise 4: Standard affinity
@@ -138,9 +141,9 @@ compute the standard affinity of the Mg to the phosphate. In order to do
so you should compute the relative probability of seeing the Mg bound to the phosphate
and in the bulk region.
-TO COMPLETE.
-
-\subsection
+For instance, if you define bulk the region between 1.5 and 2.5 angstrom, you should multiply the
+weight of the unbound state by a factor \f$ \frac{4\pi}{3}(2.5^3-1.5^3)/V_{mol} \f$
+where \f$V_{mol}=1.66\f$ is the volume corresponding to the inverse of 1 mol/L concentration.
*/
--
GitLab
From 4b9c83707b35724350d246da6911e22e3f217c18 Mon Sep 17 00:00:00 2001
From: Giovanni Bussi <giovanni.bussi@gmail.com>
Date: Wed, 24 Jul 2019 12:41:56 +0200
Subject: [PATCH 094/167] xx
---
user-doc/figs/lugano-6b-ffcnUB.png | Bin 0 -> 6352 bytes
user-doc/tutorials/aa-lugano-6b.txt | 6 ++++++
2 files changed, 6 insertions(+)
create mode 100644 user-doc/figs/lugano-6b-ffcnUB.png
diff --git a/user-doc/figs/lugano-6b-ffcnUB.png b/user-doc/figs/lugano-6b-ffcnUB.png
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literal 0
HcmV?d00001
diff --git a/user-doc/tutorials/aa-lugano-6b.txt b/user-doc/tutorials/aa-lugano-6b.txt
index a5aa3cae2..1e7a5e014 100644
--- a/user-doc/tutorials/aa-lugano-6b.txt
+++ b/user-doc/tutorials/aa-lugano-6b.txt
@@ -145,6 +145,12 @@ For instance, if you define bulk the region between 1.5 and 2.5 angstrom, you sh
weight of the unbound state by a factor \f$ \frac{4\pi}{3}(2.5^3-1.5^3)/V_{mol} \f$
where \f$V_{mol}=1.66\f$ is the volume corresponding to the inverse of 1 mol/L concentration.
+You should obtain a value of approximately 50.4 kj/mol
+
+\warning
+This trajectory is not converged! To get a statistically significant number please run the simulation
+longer. Also remember that the result might depend a lot on the used force field.
+
*/
link: @subpage lugano-6b
--
GitLab
From 2d193e603268e5b10f3a5d02b18a87081bc193c6 Mon Sep 17 00:00:00 2001
From: Giovanni Bussi <giovanni.bussi@gmail.com>
Date: Wed, 24 Jul 2019 12:44:57 +0200
Subject: [PATCH 095/167] fix
---
user-doc/tutorials/aa-lugano-6b.txt | 12 ++++++------
1 file changed, 6 insertions(+), 6 deletions(-)
diff --git a/user-doc/tutorials/aa-lugano-6b.txt b/user-doc/tutorials/aa-lugano-6b.txt
index 1e7a5e014..6dcdf4cf9 100644
--- a/user-doc/tutorials/aa-lugano-6b.txt
+++ b/user-doc/tutorials/aa-lugano-6b.txt
@@ -17,7 +17,7 @@ Once this tutorial is completed students will
The reference trajectory and other files can be obtained at this path
\verbatim
-https://github.com/plumed/lugano2019/raw/master/lugano-6b.tgz
+wget https://github.com/plumed/lugano2019/raw/master/lugano-6b.tgz
\endverbatim
This tutorial has been tested on v2.5 but it should also work with other versions of PLUMED.
@@ -35,8 +35,8 @@ happen on the phosphate.
Since running these simulations on your laptop would take too long, you will start
with the output files obtained with a decently long simulation and analyse them.
-\warning The trajectory is too short (approx 20ns) to obtain converged results!
-To get real numbers, please run it longer.
+\warning The trajectory is too short (approx 20ns) to obtain converged results!
+To get statistically significant numbers, please run it longer.
Before continuing, please read carefully the `plumed.dat` file that was used to produce the
simulation, since there you will find all the explanations
@@ -147,9 +147,9 @@ where \f$V_{mol}=1.66\f$ is the volume corresponding to the inverse of 1 mol/L c
You should obtain a value of approximately 50.4 kj/mol
-\warning
-This trajectory is not converged! To get a statistically significant number please run the simulation
-longer. Also remember that the result might depend a lot on the used force field.
+\warning The trajectory is too short (approx 20ns) to obtain converged results!
+To get statistically significant numbers, please run it longer.
+Also notice that the result might depend a lot on the used force field.
*/
--
GitLab
From 568374d8cbe5f8a975e05089d5517c260566bb07 Mon Sep 17 00:00:00 2001
From: Giovanni Bussi <giovanni.bussi@gmail.com>
Date: Wed, 24 Jul 2019 12:53:30 +0200
Subject: [PATCH 096/167] fix
---
user-doc/tutorials/aa-lugano-6b.txt | 8 ++++----
1 file changed, 4 insertions(+), 4 deletions(-)
diff --git a/user-doc/tutorials/aa-lugano-6b.txt b/user-doc/tutorials/aa-lugano-6b.txt
index 6dcdf4cf9..119bb72db 100644
--- a/user-doc/tutorials/aa-lugano-6b.txt
+++ b/user-doc/tutorials/aa-lugano-6b.txt
@@ -137,14 +137,14 @@ Below you can find reference results
\subsection lugano-6b-ex-4 Exercise 4: Standard affinity
Now use the weights that you computed in the previous exercise to
-compute the standard affinity of the Mg to the phosphate. In order to do
+compute the absolute binding affinity of the Mg to the phosphate. In order to do
so you should compute the relative probability of seeing the Mg bound to the phosphate
-and in the bulk region.
+and in the bulk region and normalize to 1 mol/M concentration.
-For instance, if you define bulk the region between 1.5 and 2.5 angstrom, you should multiply the
+For instance, if you define bulk the region between 1.5 and 2.5 angstrom, you should divide the
weight of the unbound state by a factor \f$ \frac{4\pi}{3}(2.5^3-1.5^3)/V_{mol} \f$
where \f$V_{mol}=1.66\f$ is the volume corresponding to the inverse of 1 mol/L concentration.
-
+The absolute binding affinity is then defined as \f$-k_BT \log \frac{w_B}{w_U} \f$.
You should obtain a value of approximately 50.4 kj/mol
\warning The trajectory is too short (approx 20ns) to obtain converged results!
--
GitLab
From 8dd507afed97bf1d3508a4f5ac1176820dfaeff5 Mon Sep 17 00:00:00 2001
From: Giovanni Bussi <giovanni.bussi@gmail.com>
Date: Wed, 24 Jul 2019 12:57:26 +0200
Subject: [PATCH 097/167] uff
---
user-doc/tutorials/aa-lugano-6b.txt | 4 ++--
1 file changed, 2 insertions(+), 2 deletions(-)
diff --git a/user-doc/tutorials/aa-lugano-6b.txt b/user-doc/tutorials/aa-lugano-6b.txt
index 119bb72db..311f2d162 100644
--- a/user-doc/tutorials/aa-lugano-6b.txt
+++ b/user-doc/tutorials/aa-lugano-6b.txt
@@ -141,9 +141,9 @@ compute the absolute binding affinity of the Mg to the phosphate. In order to do
so you should compute the relative probability of seeing the Mg bound to the phosphate
and in the bulk region and normalize to 1 mol/M concentration.
-For instance, if you define bulk the region between 1.5 and 2.5 angstrom, you should divide the
+For instance, if you define bulk the region between 1.5 and 2.5 nm, you should divide the
weight of the unbound state by a factor \f$ \frac{4\pi}{3}(2.5^3-1.5^3)/V_{mol} \f$
-where \f$V_{mol}=1.66\f$ is the volume corresponding to the inverse of 1 mol/L concentration.
+where \f$V_{mol}=1.66 nm^3\f$ is the volume corresponding to the inverse of 1 mol/L concentration.
The absolute binding affinity is then defined as \f$-k_BT \log \frac{w_B}{w_U} \f$.
You should obtain a value of approximately 50.4 kj/mol
--
GitLab
From e3432b73d8948a09c11cc8b69d982d4ee32af971 Mon Sep 17 00:00:00 2001
From: Giovanni Bussi <giovanni.bussi@gmail.com>
Date: Wed, 24 Jul 2019 13:21:13 +0200
Subject: [PATCH 098/167] Fixed formats
cc: @gtribello.
---
src/colvar/PathMSDBase.cpp | 2 +-
src/generic/FitToTemplate.cpp | 2 +-
src/mapping/Mapping.cpp | 2 +-
src/mapping/PCAVars.cpp | 2 +-
4 files changed, 4 insertions(+), 4 deletions(-)
diff --git a/src/colvar/PathMSDBase.cpp b/src/colvar/PathMSDBase.cpp
index 7daf8a429..9d16ea025 100644
--- a/src/colvar/PathMSDBase.cpp
+++ b/src/colvar/PathMSDBase.cpp
@@ -87,7 +87,7 @@ PathMSDBase::PathMSDBase(const ActionOptions&ao):
if(nat!=mypdb.getAtomNumbers().size()) error("frames should have the same number of atoms");
if(aaa.empty()) {
aaa=mypdb.getAtomNumbers();
- log.printf(" found %d atoms in input \n",aaa.size());
+ log.printf(" found %z atoms in input \n",aaa.size());
log.printf(" with indices : ");
for(unsigned i=0; i<aaa.size(); ++i) {
if(i%25==0) log<<"\n";
diff --git a/src/generic/FitToTemplate.cpp b/src/generic/FitToTemplate.cpp
index 215918b66..69f0beb28 100644
--- a/src/generic/FitToTemplate.cpp
+++ b/src/generic/FitToTemplate.cpp
@@ -235,7 +235,7 @@ FitToTemplate::FitToTemplate(const ActionOptions&ao):
error("missing input file " + reference );
requestAtoms(pdb.getAtomNumbers());
- log.printf(" found %d atoms in input \n",pdb.getAtomNumbers().size());
+ log.printf(" found %z atoms in input \n",pdb.getAtomNumbers().size());
log.printf(" with indices : ");
for(unsigned i=0; i<pdb.getAtomNumbers().size(); ++i) {
if(i%25==0) log<<"\n";
diff --git a/src/mapping/Mapping.cpp b/src/mapping/Mapping.cpp
index 10c6b3d1d..e132857b8 100644
--- a/src/mapping/Mapping.cpp
+++ b/src/mapping/Mapping.cpp
@@ -109,7 +109,7 @@ Mapping::Mapping(const ActionOptions&ao):
if( req_args.size()>0 && atoms.size()>0 ) error("cannot mix atoms and arguments");
if( req_args.size()>0 ) requestArguments( req_args );
if( atoms.size()>0 ) {
- log.printf(" found %d atoms in input \n",atoms.size());
+ log.printf(" found %z atoms in input \n",atoms.size());
log.printf(" with indices : ");
for(unsigned i=0; i<atoms.size(); ++i) {
if(i%25==0) log<<"\n";
diff --git a/src/mapping/PCAVars.cpp b/src/mapping/PCAVars.cpp
index 3f296100e..d0a0ad777 100644
--- a/src/mapping/PCAVars.cpp
+++ b/src/mapping/PCAVars.cpp
@@ -271,7 +271,7 @@ PCAVars::PCAVars(const ActionOptions& ao):
std::vector<AtomNumber> atoms; myref->getAtomRequests( atoms, false );
std::vector<std::string> args; myref->getArgumentRequests( args, false );
if( atoms.size()>0 ) {
- log.printf(" found %d atoms in input \n",atoms.size());
+ log.printf(" found %z atoms in input \n",atoms.size());
log.printf(" with indices : ");
for(unsigned i=0; i<atoms.size(); ++i) {
if(i%25==0) log<<"\n";
--
GitLab
From 2d43c4dfef0bfbd5b514f971d994e9e3c07e6c3f Mon Sep 17 00:00:00 2001
From: carlocamilloni <carlo.camilloni@gmail.com>
Date: Wed, 24 Jul 2019 14:28:45 +0200
Subject: [PATCH 099/167] l6: fix
---
user-doc/tutorials/aa-lugano-6d.txt | 2 ++
1 file changed, 2 insertions(+)
diff --git a/user-doc/tutorials/aa-lugano-6d.txt b/user-doc/tutorials/aa-lugano-6d.txt
index 7dd93bf64..a56b4af09 100644
--- a/user-doc/tutorials/aa-lugano-6d.txt
+++ b/user-doc/tutorials/aa-lugano-6d.txt
@@ -88,3 +88,5 @@ In summary, in this tutorial you should have learned how to use PLUMED to:
link: @subpage lugano-6d
description: This tutorial propose a more complex case to test your own skill with a more realistic example
+
+additional-files: lugano-6d
--
GitLab
From a0b52b8787a5c934144eac4a5eeac3fb27b8616b Mon Sep 17 00:00:00 2001
From: Gareth Tribello <gareth.tribello@gmail.com>
Date: Wed, 24 Jul 2019 14:37:04 +0200
Subject: [PATCH 100/167] Fixed typo in lugano 5 tutorial
---
user-doc/tutorials/aa-lugano-5.txt | 2 +-
1 file changed, 1 insertion(+), 1 deletion(-)
diff --git a/user-doc/tutorials/aa-lugano-5.txt b/user-doc/tutorials/aa-lugano-5.txt
index 8d3683c0d..2e8249886 100644
--- a/user-doc/tutorials/aa-lugano-5.txt
+++ b/user-doc/tutorials/aa-lugano-5.txt
@@ -21,7 +21,7 @@ Once this tutorial is completed students will
\section lugano-5-resources Resources
-The \tarball{lugano-4} for this project contains the following files:
+The \tarball{lugano-5} for this project contains the following files:
- beta-hairpin.pdb : A pdb file containing the protein that we are going to study in this tutorial in a beta hairpin configuration. This input will be used as a template so that we can use the names of special groups in many of the inputs that follow.
--
GitLab
From 302c6101485dd223ebd47843ca7bc151348b2b32 Mon Sep 17 00:00:00 2001
From: Giovanni Bussi <giovanni.bussi@gmail.com>
Date: Wed, 24 Jul 2019 14:54:48 +0200
Subject: [PATCH 101/167] fixed couple of errors
---
user-doc/tutorials/aa-lugano-6b.txt | 4 ++--
1 file changed, 2 insertions(+), 2 deletions(-)
diff --git a/user-doc/tutorials/aa-lugano-6b.txt b/user-doc/tutorials/aa-lugano-6b.txt
index 311f2d162..fb56db608 100644
--- a/user-doc/tutorials/aa-lugano-6b.txt
+++ b/user-doc/tutorials/aa-lugano-6b.txt
@@ -70,7 +70,7 @@ you might use something like this:
\verbatim
gnuplot> set pm3d map
-gnuplot> p "fes.dat" u 1:2:3
+gnuplot> sp "fes.dat" u 1:2:3
\endverbatim
You should obtain a plot similar to this one:
@@ -97,7 +97,7 @@ WRAPAROUND AROUND=c ATOMS=mg
WRAPAROUND AROUND=c ATOMS=@water GROUPBY=__FILL__
# dump your trajectory
-DUMPATOMS ATOMS=@mdatoms FILE=whole.xtc STRIDE=10
+DUMPATOMS ATOMS=@mdatoms FILE=whole.xtc
# writing all atoms you will be able to reuse the same pdb for opening.
# e.g. vmd conf.pdb whole.xtc
\endplumedfile
--
GitLab
From a3aa0cba3d54407c8d5009cb4d72ef1127fbb70e Mon Sep 17 00:00:00 2001
From: Gareth Tribello <gareth.tribello@gmail.com>
Date: Wed, 24 Jul 2019 15:59:20 +0200
Subject: [PATCH 102/167] Fixed script for spelling errors
---
user-doc/go-spelling | 25 +++++++++++++++++++++----
1 file changed, 21 insertions(+), 4 deletions(-)
diff --git a/user-doc/go-spelling b/user-doc/go-spelling
index 8138d521c..f0bb29511 100755
--- a/user-doc/go-spelling
+++ b/user-doc/go-spelling
@@ -1,5 +1,8 @@
#!/bin/bash
+RED='\033[0;31m'
+NC='\033[0m' # No Color
+
rm -rf spelling
mkdir spelling
#Â Get names of all actions and command line tools
@@ -19,7 +22,7 @@ cat spelling/keywords spelling/allkeys spelling_words.dict >> spelling/allwords.
# This is everything we have done thus far
for file in *PP.md automatic/*.txt ../CHANGES/*.md tutorials/*.txt tutorials/*.site tutorials/others/*.txt ; do
- echo Checking spelling for file $file
+ # echo Checking spelling for file $file
splits=`echo $file | sed -e 's/\// /g'`
nf=`echo $splits | awk '{print NF}'`
fname=`echo $splits | awk -v n=$nf '{print $n}'`
@@ -44,8 +47,22 @@ for file in *PP.md automatic/*.txt ../CHANGES/*.md tutorials/*.txt tutorials/*.s
nerrors=`wc -l spelling/$fname.err | awk '{print $1}'`
# Crash out if there are spelling mistakes
if [ $nerrors -gt 0 ] ; then
- echo "Found spelling mistakes in documentation file $file"
- cat spelling/$fname.err
- exit 1
+ echo -e "$RED>>Found spelling mistakes in documentation file $file:$NC" >> spelling_results
+ cat spelling/$fname.err >> spelling_results
fi
done
+
+if test -z $TRAVIS ; then
+ cat spelling_results
+else
+ ASPELL_RESULTS=`cat spelling_results`
+
+ curl -i -H "Authorization: token $GITHUB_TOKEN" \
+ -H "Content-Type: application/json" \
+ -X POST -d "{\"body\":\"$ASPELL_RESULTS\"}" \
+ https://api.github.com/repos/plumed/plumed2/comments/1
+fi
+
+rm -f spelling_results
+
+exit 0
--
GitLab
From f609159ef0118764d67e7acef2152caa7cd43dd1 Mon Sep 17 00:00:00 2001
From: Giovanni Bussi <giovanni.bussi@gmail.com>
Date: Wed, 24 Jul 2019 16:48:04 +0200
Subject: [PATCH 103/167] fixed typo in tutorial
---
user-doc/tutorials/aa-lugano-6b.txt | 2 +-
1 file changed, 1 insertion(+), 1 deletion(-)
diff --git a/user-doc/tutorials/aa-lugano-6b.txt b/user-doc/tutorials/aa-lugano-6b.txt
index fb56db608..5543d0137 100644
--- a/user-doc/tutorials/aa-lugano-6b.txt
+++ b/user-doc/tutorials/aa-lugano-6b.txt
@@ -115,7 +115,7 @@ In order to do so, normalize it adding the correct entropic term \f$ k_BT \log d
a region where the free energy is approximately constant to represent the bulk region.
You can for instance use the following commands in gnuplot
\verbatim
-gnuplot> p "fes_dc" u 1:2 , "" u 1:($2+2.5*log($1)
+gnuplot> p "fes_dc" u 1:2 , "" u 1:($2+2.5*log($1**2))
\endverbatim
Below you can find reference results
--
GitLab
From 033e20dfd27338684f1f84b4ac60eb0af4f1c913 Mon Sep 17 00:00:00 2001
From: Giovanni Bussi <giovanni.bussi@gmail.com>
Date: Fri, 26 Jul 2019 12:18:16 +0200
Subject: [PATCH 104/167] cleaned up badges, added lgtm
---
README.md | 6 ++++--
1 file changed, 4 insertions(+), 2 deletions(-)
diff --git a/README.md b/README.md
index 87d630596..0ce9417a1 100644
--- a/README.md
+++ b/README.md
@@ -1,13 +1,15 @@
[](http://www.plumed.org)
[](http://groups.google.com/forum/#!forum/plumed-users)
[](https://codecov.io/gh/plumed/plumed2)
+[](https://lgtm.com/projects/g/plumed/plumed2/context:python)
+[](https://lgtm.com/projects/g/plumed/plumed2/context:cpp)
[](http://www.gnu.org/licenses/lgpl-3.0)
[](https://github.com/plumed/plumed2/releases)
+[](https://repology.org/project/plumed/versions)
[](https://anaconda.org/conda-forge/plumed)
+[](https://repology.org/project/plumed/versions)
[](https://twitter.com/plumed_org)
-[](https://repology.org/metapackage/plumed)
-
Branches and releases
---------------------
--
GitLab
From 248e13db957ca8389830585868becb426b0f5e06 Mon Sep 17 00:00:00 2001
From: Giovanni Bussi <giovanni.bussi@gmail.com>
Date: Fri, 26 Jul 2019 12:27:42 +0200
Subject: [PATCH 105/167] same as 11bbf717186d66267ef95a3ca929fa83596ceda0
cc: @maxbonomi
---
src/bias/PBMetaD.cpp | 2 +-
1 file changed, 1 insertion(+), 1 deletion(-)
diff --git a/src/bias/PBMetaD.cpp b/src/bias/PBMetaD.cpp
index 9ac8558b8..0d37798e0 100644
--- a/src/bias/PBMetaD.cpp
+++ b/src/bias/PBMetaD.cpp
@@ -228,7 +228,7 @@ private:
Gaussian(const vector<double> & center,const vector<double> & sigma, double height, bool multivariate):
center(center),sigma(sigma),height(height),multivariate(multivariate),invsigma(sigma) {
// to avoid troubles from zero element in flexible hills
- for(unsigned i=0; i<invsigma.size(); ++i) abs(invsigma[i])>1.e-20?invsigma[i]=1.0/invsigma[i]:0.;
+ for(unsigned i=0; i<invsigma.size(); ++i) if(abs(invsigma[i])>1.e-20) invsigma[i]=1.0/invsigma[i] ; else invsigma[i]=0.0;
}
};
vector<double> sigma0_;
--
GitLab
From 36ab4d4bc70c6f5da206193b4e858ea84629c385 Mon Sep 17 00:00:00 2001
From: Giovanni Bussi <giovanni.bussi@gmail.com>
Date: Fri, 26 Jul 2019 12:34:20 +0200
Subject: [PATCH 106/167] fixed warning
---
src/generic/Plumed.cpp | 2 +-
1 file changed, 1 insertion(+), 1 deletion(-)
diff --git a/src/generic/Plumed.cpp b/src/generic/Plumed.cpp
index ac88366a8..6c1b29127 100644
--- a/src/generic/Plumed.cpp
+++ b/src/generic/Plumed.cpp
@@ -324,7 +324,7 @@ void Plumed::prepare() {
bool redo=(index.size()!=n);
if(first) redo=true;
first=false;
- if(!redo) for(int i=0; i<n; i++) if(index[i]!=pointer[i]) { redo=true; break;};
+ if(root && !redo) for(int i=0; i<n; i++) if(index[i]!=pointer[i]) { redo=true; break;};
if(root && redo) {
index.resize(n);
masses.resize(n);
--
GitLab
From 51af571a4faa9257666fa523d6c5a2f354689b8f Mon Sep 17 00:00:00 2001
From: Giovanni Bussi <giovanni.bussi@gmail.com>
Date: Fri, 26 Jul 2019 12:36:41 +0200
Subject: [PATCH 107/167] fixed warning
---
src/mapping/PathTools.cpp | 2 +-
1 file changed, 1 insertion(+), 1 deletion(-)
diff --git a/src/mapping/PathTools.cpp b/src/mapping/PathTools.cpp
index 6e4ed801e..2ac652bab 100644
--- a/src/mapping/PathTools.cpp
+++ b/src/mapping/PathTools.cpp
@@ -161,7 +161,7 @@ int PathTools::main(FILE* in, FILE*out,Communicator& pc) {
if( fixed[0]!=0 ) error("input to --fixed should be two integers");
fixed.resize(2); fixed[0]=0; fixed[1]=frames.size()-1;
} else if( fixed.size()==2 ) {
- if( fixed[0]<0 || fixed[1]<0 || fixed[0]>(frames.size()-1) || fixed[1]>(frames.size()-1) ) {
+ if( fixed[0]>(frames.size()-1) || fixed[1]>(frames.size()-1) ) {
error("input to --fixed should be two numbers between 0 and the number of frames-1");
}
} else {
--
GitLab
From b9ebd9ceab8dea4b0ded4ea7e976324284bce61c Mon Sep 17 00:00:00 2001
From: Gareth Tribello <gareth.tribello@gmail.com>
Date: Fri, 26 Jul 2019 14:00:33 +0200
Subject: [PATCH 108/167] Added stuff to check spelling in theory
---
.travis.yml | 1 +
user-doc/Makefile | 5 ++++-
user-doc/go-spelling | 23 ++++++++++++++++++-----
3 files changed, 23 insertions(+), 6 deletions(-)
diff --git a/.travis.yml b/.travis.yml
index dd0e537a1..e72458692 100644
--- a/.travis.yml
+++ b/.travis.yml
@@ -254,6 +254,7 @@ script:
- if test "$MAKEDOC" == yes ; then make -C regtest copytodoc ; fi
- if test "$MAKECOVERAGE" == yes ; then make -C developer-doc coverage ; fi
- if test "$MAKEDOC" == yes ; then make doc >/dev/null ; fi
+ - if test "$MAKEDOC" == yes ; then make -C user-doc spelling ; fi
- if test "$PLUMED_CXX" ; then make -C regtest checkfail ; fi
# OpenBLAS is needed for numpy, I install it separately since it takes a long time
- if test -n "$PLUMED_MACPORTS" ; then
diff --git a/user-doc/Makefile b/user-doc/Makefile
index 852b25c17..59a4868a2 100644
--- a/user-doc/Makefile
+++ b/user-doc/Makefile
@@ -3,7 +3,7 @@ ifneq ($(MAKECMDGOALS),clean)
-include ../Makefile.conf
endif
-.PHONY: all clean
+.PHONY: all clean spelling
plumed_compiled := $(wildcard ../src/lib/plumed)
@@ -25,5 +25,8 @@ ifeq ($(make_doc),yes)
endif
endif
+spelling:
+ ./go-spelling
+
clean:
rm -fr html latex automatic *~ *PP.txt *PP.md errors manual.pdf regtests
diff --git a/user-doc/go-spelling b/user-doc/go-spelling
index f0bb29511..b8aa36d13 100755
--- a/user-doc/go-spelling
+++ b/user-doc/go-spelling
@@ -47,20 +47,33 @@ for file in *PP.md automatic/*.txt ../CHANGES/*.md tutorials/*.txt tutorials/*.s
nerrors=`wc -l spelling/$fname.err | awk '{print $1}'`
# Crash out if there are spelling mistakes
if [ $nerrors -gt 0 ] ; then
- echo -e "$RED>>Found spelling mistakes in documentation file $file:$NC" >> spelling_results
- cat spelling/$fname.err >> spelling_results
+ echo -n "Found spelling mistakes in documentation file $file<< \\n " >> spelling_results
+ cat spelling/$fname.err | awk '{printf("%s ", $2)}' >> spelling_results
+ echo -n "\\n " >> spelling_results
fi
done
+# Test for existance of spelling results
+if [ ! -f spelling_results ] ; then
+ exit 0
+fi
+
if test -z $TRAVIS ; then
- cat spelling_results
+ cat spelling_results # | sed -e s/\\n/^M/g
+# If not a pull request add a comment on the commit message
+elif [ $TRAVIS_PULL_REQUEST=="false" ] ; then
+ ASPELL_RESULTS=`cat spelling_results`
+ curl -i -H "Authorization: token $GITHUB_TOKEN" \
+ -H "Content-Type: application/json" \
+ -X POST -d "{\"body\":\"$ASPELL_RESULTS\"}" \
+ https://api.github.com/repos/plumed/plumed2/commits/$TRAVIS_COMMIT/comments
+#Â If it is a pull request comment on the pull request
else
ASPELL_RESULTS=`cat spelling_results`
-
curl -i -H "Authorization: token $GITHUB_TOKEN" \
-H "Content-Type: application/json" \
-X POST -d "{\"body\":\"$ASPELL_RESULTS\"}" \
- https://api.github.com/repos/plumed/plumed2/comments/1
+ https://api.github.com/repos/plumed/plumed2/issues/$TRAVIS_PULL_REQUEST/comments
fi
rm -f spelling_results
--
GitLab
From 46d73299ad9c505a0736491a671e17daeaa64aea Mon Sep 17 00:00:00 2001
From: Gareth Tribello <gareth.tribello@gmail.com>
Date: Fri, 26 Jul 2019 14:23:34 +0200
Subject: [PATCH 109/167] Made prettier output for spelling script when run on
command line
---
user-doc/go-spelling | 2 +-
1 file changed, 1 insertion(+), 1 deletion(-)
diff --git a/user-doc/go-spelling b/user-doc/go-spelling
index b8aa36d13..90e8af1be 100755
--- a/user-doc/go-spelling
+++ b/user-doc/go-spelling
@@ -59,7 +59,7 @@ if [ ! -f spelling_results ] ; then
fi
if test -z $TRAVIS ; then
- cat spelling_results # | sed -e s/\\n/^M/g
+ awk '{for(i=1;i<=NF;++i){ if($i=="\\n") {printf("\n"); } else {printf("%s ", $i)} }}' spelling_results
# If not a pull request add a comment on the commit message
elif [ $TRAVIS_PULL_REQUEST=="false" ] ; then
ASPELL_RESULTS=`cat spelling_results`
--
GitLab
From 622775699ddcaf50d19d6158f1f5bc0c44029f68 Mon Sep 17 00:00:00 2001
From: Giovanni Bussi <giovanni.bussi@gmail.com>
Date: Fri, 26 Jul 2019 15:10:34 +0200
Subject: [PATCH 110/167] astyle
---
src/bias/PBMetaD.cpp | 2 +-
1 file changed, 1 insertion(+), 1 deletion(-)
diff --git a/src/bias/PBMetaD.cpp b/src/bias/PBMetaD.cpp
index 0d37798e0..e3d558d33 100644
--- a/src/bias/PBMetaD.cpp
+++ b/src/bias/PBMetaD.cpp
@@ -228,7 +228,7 @@ private:
Gaussian(const vector<double> & center,const vector<double> & sigma, double height, bool multivariate):
center(center),sigma(sigma),height(height),multivariate(multivariate),invsigma(sigma) {
// to avoid troubles from zero element in flexible hills
- for(unsigned i=0; i<invsigma.size(); ++i) if(abs(invsigma[i])>1.e-20) invsigma[i]=1.0/invsigma[i] ; else invsigma[i]=0.0;
+ for(unsigned i=0; i<invsigma.size(); ++i) if(abs(invsigma[i])>1.e-20) invsigma[i]=1.0/invsigma[i] ; else invsigma[i]=0.0;
}
};
vector<double> sigma0_;
--
GitLab
From 9e100161265ff64a048a652ca5f9ca5a23c324b6 Mon Sep 17 00:00:00 2001
From: Gareth Tribello <gareth.tribello@gmail.com>
Date: Sat, 27 Jul 2019 09:11:09 +0200
Subject: [PATCH 111/167] Fixed variable name for github token
---
user-doc/go-spelling | 4 ++--
1 file changed, 2 insertions(+), 2 deletions(-)
diff --git a/user-doc/go-spelling b/user-doc/go-spelling
index 90e8af1be..cef821fd3 100755
--- a/user-doc/go-spelling
+++ b/user-doc/go-spelling
@@ -63,14 +63,14 @@ if test -z $TRAVIS ; then
# If not a pull request add a comment on the commit message
elif [ $TRAVIS_PULL_REQUEST=="false" ] ; then
ASPELL_RESULTS=`cat spelling_results`
- curl -i -H "Authorization: token $GITHUB_TOKEN" \
+ curl -i -H "Authorization: token $GIT_TOKEN" \
-H "Content-Type: application/json" \
-X POST -d "{\"body\":\"$ASPELL_RESULTS\"}" \
https://api.github.com/repos/plumed/plumed2/commits/$TRAVIS_COMMIT/comments
#Â If it is a pull request comment on the pull request
else
ASPELL_RESULTS=`cat spelling_results`
- curl -i -H "Authorization: token $GITHUB_TOKEN" \
+ curl -i -H "Authorization: token $GIT_TOKEN" \
-H "Content-Type: application/json" \
-X POST -d "{\"body\":\"$ASPELL_RESULTS\"}" \
https://api.github.com/repos/plumed/plumed2/issues/$TRAVIS_PULL_REQUEST/comments
--
GitLab
From 14ac70186f0f55cdb94ec6a3e2ae980ffd410ae2 Mon Sep 17 00:00:00 2001
From: Gareth Tribello <gareth.tribello@gmail.com>
Date: Sat, 27 Jul 2019 17:37:39 +0200
Subject: [PATCH 112/167] Redid testing script for multiple replica inputs
using comment with number of replicas rather than separate environment
---
src/colvar/Dimer.cpp | 1 +
src/generic/Include.cpp | 8 ++++----
src/ves/Opt_BachAveragedSGD.cpp | 5 +++--
user-doc/Doxyfile | 2 --
user-doc/Miscelaneous.md | 20 ++++++++++++--------
user-doc/go-example-check | 18 ++++++------------
user-doc/tutorials/a-trieste-5.txt | 20 ++++++++++++--------
7 files changed, 38 insertions(+), 36 deletions(-)
diff --git a/src/colvar/Dimer.cpp b/src/colvar/Dimer.cpp
index cb547a2f3..bbf18c510 100644
--- a/src/colvar/Dimer.cpp
+++ b/src/colvar/Dimer.cpp
@@ -113,6 +113,7 @@ like in the previous examples, and each replica will read its own DSIGMA value.
a unique plumed.dat is given, DSIGMA has to be a list containing a value for each replica.
For 4 replicas:
\plumedfile
+#SETTINGS NREPLICAS=4
dim: DIMER TEMP=300 Q=0.5 ATOMS1=1,5,7 ATOMS2=23,27,29 DSIGMA=0.002,0.002,0.004,0.01
\endplumedfile
diff --git a/src/generic/Include.cpp b/src/generic/Include.cpp
index 84bec5cb2..950d6ef7e 100644
--- a/src/generic/Include.cpp
+++ b/src/generic/Include.cpp
@@ -121,12 +121,12 @@ a file for reading it looks for a file with the replica suffix first.
This is true also for files opened by INCLUDE!
As an example, the same result of the inputs above could have been obtained using
-`plumed.dat`:
-\plumedmultireplicafile{2}
-# this is plumed.dat
+the following `plumed.dat` file:
+\plumedfile
+#SETTINGS NREPLICAS=2
t: TORSION ATOMS=1,2,3,4
INCLUDE FILE=other.inc
-\endplumedmultireplicafile
+\endplumedfile
Then `other.0.inc`:
\plumedincludefile
# this is other.0.inc
diff --git a/src/ves/Opt_BachAveragedSGD.cpp b/src/ves/Opt_BachAveragedSGD.cpp
index 34151444f..5c44decbf 100644
--- a/src/ves/Opt_BachAveragedSGD.cpp
+++ b/src/ves/Opt_BachAveragedSGD.cpp
@@ -138,7 +138,8 @@ is updated every 500 iterations (e.g. every 1000 ps). The target distribution is
also output to a file every 2000 iterations (the TARGETDIST_OUTPUT keyword).
Here we also employ MULTIPLE_WALKERS flag to enable the usage of
multiple walkers.
-\plumedmultireplicafile{2}
+\plumedfile
+#SETTINGS NREPLICAS=2
phi: TORSION ATOMS=5,7,9,15
psi: TORSION ATOMS=7,9,15,17
@@ -172,7 +173,7 @@ OPT_AVERAGED_SGD ...
TARGETDIST_STRIDE=500
TARGETDIST_OUTPUT=2000
... OPT_AVERAGED_SGD
-\endplumedmultireplicafile
+\endplumedfile
diff --git a/user-doc/Doxyfile b/user-doc/Doxyfile
index 7844b91fb..571e3ad3b 100644
--- a/user-doc/Doxyfile
+++ b/user-doc/Doxyfile
@@ -238,8 +238,6 @@ ALIASES = \
"tarball{1}=\htmlonly<span style=\"background-color:yellow\">\endhtmlonly<a href=\"tutorial-resources/\1.tar.gz\" style=\"font-weight:bold\" style=\"color:green\" download=\"\1.tar.gz\"> TARBALL </a>\htmlonly</span>\endhtmlonly" \
"plumedfile=\verbatim BEGIN_PLUMED_FILE" \
"endplumedfile=\endverbatim" \
- "plumedmultireplicafile{1}=\verbatim BEGIN_PLUMED_FILE" \
- "endplumedmultireplicafile=\endverbatim" \
"plumedincludefile=\verbatim BEGIN_PLUMED_FILE" \
"endplumedincludefile=\endverbatim" \
"auxfile{1}=\verbatim" \
diff --git a/user-doc/Miscelaneous.md b/user-doc/Miscelaneous.md
index 9978e59f1..30f8557d8 100644
--- a/user-doc/Miscelaneous.md
+++ b/user-doc/Miscelaneous.md
@@ -530,7 +530,8 @@ file with common definitions and specific input files with replica-dependent key
However, as of PLUMED 2.4, we introduced a simpler manner to manipulate multiple replica
inputs with tiny differences. Look at the following example:
-\plumedmultireplicafile{3}
+\plumedfile
+#SETTINGS NREPLICAS=3
# Compute a distance
d: DISTANCE ATOMS=1,2
@@ -542,7 +543,7 @@ RESTRAINT ARG=d AT=@replicas:1.0,1.1,1.2 KAPPA=1.0
# RESTRAINT ARG=d AT=1.1 KAPPA=1.0
# On replica 2, this means:
# RESTRAINT ARG=d AT=1.2 KAPPA=1.0
-\endplumedmultireplicafile
+\endplumedfile
If you prepare a single `plumed.dat` file like this one and feeds it to PLUMED while using 3 replicas,
the 3 replicas will see the very same input except for the `AT` keyword, that sets the position of the restraint.
@@ -550,7 +551,8 @@ Replica 0 will see a restraint centered at 1.0, replica 1 centered at 1.1, and r
The `@replicas:` keyword is not special for \ref RESTRAINT or for the `AT` keyword. Any keyword in PLUMED can accept that syntax.
For instance, the following single input file can be used to setup a bias exchange metadynamics \cite piana simulations:
-\plumedmultireplicafile{2}
+\plumedfile
+#SETTINGS NREPLICAS=2
# Compute distance between atoms 1 and 2
d: DISTANCE ATOMS=1,2
@@ -570,7 +572,7 @@ METAD ...
# METAD ARG=d HEIGHT=1.0 PACE=100 SIGMA=0.1 GRID_MIN=0.0 GRID_MAX=2.0
# On replica 1, this means:
# METAD ARG=t HEIGHT=1.0 PACE=100 SIGMA=0.3 GRID_MIN=-pi GRID_MAX=+pi
-\endplumedmultireplicafile
+\endplumedfile
This would be a typical setup for a bias exchange simulation.
Notice that even though variables `d` and `t` are both read in both replicas,
@@ -580,7 +582,8 @@ This is because variables that are defined but not used are never actually calcu
If the value that should be provided for each replica is a vector, you should use curly braces as delimiters.
For instance, if the restraint acts on two variables, you can use the following input:
-\plumedmultireplicafile{3}
+\plumedfile
+#SETTINGS NREPLICAS=3
# Compute distance between atoms 1 and 2
d: DISTANCE ATOMS=10,20
@@ -599,13 +602,14 @@ RESTRAINT ...
# RESTRAINT ARG=d AT=3.0,4.0 KAPPA=1.0,3.0
# On replica 2 this means:
# RESTRAINT ARG=d AT=5.0,6.0 KAPPA=1.0,3.0
-\endplumedmultireplicafile
+\endplumedfile
Notice the double curly braces. The outer ones are used by PLUMED to know there the argument of the `AT` keyword ends,
whereas the inner ones are used to group the values corresponding to each replica.
Also notice that the last example can be split in multiple lines exploiting the fact that
within multi-line statements (enclosed by pairs of `...`) newlines are replaced with simple spaces:
-\plumedmultireplicafile{3}
+\plumedfile
+#SETTINGS NREPLICAS=3
d: DISTANCE ATOMS=10,20
t: TORSION ATOMS=30,31,32,33
RESTRAINT ...
@@ -619,7 +623,7 @@ RESTRAINT ...
}
KAPPA=1.0,3.0
...
-\endplumedmultireplicafile
+\endplumedfile
In short, whenever there are keywords that should vary across replicas, you should set them using the `@replicas:` keyword.
As mentioned above, you can always use the old syntax with separate input file, and this is recommended when the
diff --git a/user-doc/go-example-check b/user-doc/go-example-check
index 5fd360d9b..f4d44a76f 100755
--- a/user-doc/go-example-check
+++ b/user-doc/go-example-check
@@ -16,16 +16,6 @@ for file in *PP.md automatic/*.txt ../CHANGES/*.md tutorials/*.txt tutorials/*.s
else if( $1=="\\plumedfile" ){ inp=1; }
else if( inp==1 ){ print $0; }
}' > example-check/$fname.dat
- # Multiple replica examples
- splits=`echo $file | sed -e 's/\// /g'`
- nf=`echo $splits | awk '{print NF}'`
- fname=`echo $splits | awk -v n=$nf '{print $n}'`
- cat $file |
- awk 'BEGIN{inp=0;}{
- if( $1=="\\endplumedmultireplicafile" ){ print ">>END OF EXAMPLE>>"; inp=0; }
- else if( match($1,"plumedmultireplicafile") ){ inp=1; print "# " $0 }
- else if( inp==1 ){ print $0; }
- }' >> example-check/$fname.dat
#Â Count the number of examples found in the input
neg=`grep ">>END OF EXAMPLE>>" example-check/$fname.dat | wc -l | awk '{print $1}'`
if [ $neg -gt 0 ] ; then
@@ -143,9 +133,13 @@ for dir in * ; do
# Want to get rid of these
ntarget=`grep "TARGET=" $file | wc -l | awk '{print $1}'`
if [ $nsnip -eq 0 ] && [ $nload -eq 0 ] && [ $nfill -eq 0 ] ; then
- hasrep=`grep plumedmultireplicafile $file | wc -l | awk '{print $1}'`
+ hasrep=0
+ settings=`grep "#SETTINGS" $file | wc -l | awk '{print $1}'`
+ if [ $settings -gt 0 ] ; then
+ hasrep=`grep "#SETTINGS" $file | grep "NREPLICAS=" | wc -l | awk '{print $1}'`
+ fi
if [ $hasrep -gt 0 ] ; then
- nrep=`grep plumedmultireplicafile $file | awk '{print $2}' | sed -e 's/\\\plumedmultireplicafile{//' | sed -e 's/}//'`
+ nrep=`grep "#SETTINGS" $file | awk '{for(i=1;i<=NF;++i){if(match($i,"NREPLICAS=")){print $i}}}' | sed -e 's/NREPLICAS=//'`
mpirun -np $nrep ../../../src/lib/plumed driver --natoms 100000 --parse-only --kt 2.49 --plumed $file --multi $nrep > check.log
else
../../../src/lib/plumed driver --natoms 100000 --parse-only --kt 2.49 --plumed $file > check.log
diff --git a/user-doc/tutorials/a-trieste-5.txt b/user-doc/tutorials/a-trieste-5.txt
index 17d39dec9..6989f02dc 100644
--- a/user-doc/tutorials/a-trieste-5.txt
+++ b/user-doc/tutorials/a-trieste-5.txt
@@ -103,7 +103,8 @@ file with common definitions and specific input files with replica-dependent key
However, as of PLUMED 2.4, we introduced a simpler manner to manipulate multiple replica
inputs with tiny differences. Look at the following example:
-\plumedmultireplicafile{3}
+\plumedfile
+#SETTINGS NREPLICAS=3
# Compute a distance
d: DISTANCE ATOMS=1,2
@@ -115,7 +116,7 @@ RESTRAINT ARG=d AT=@replicas:1.0,1.1,1.2 KAPPA=1.0
# RESTRAINT ARG=d AT=1.1 KAPPA=1.0
# On replica 2, this means:
# RESTRAINT ARG=d AT=1.2 KAPPA=1.0
-\endplumedmultireplicafile
+\endplumedfile
If you prepare a single `plumed.dat` file like this one and feeds it to PLUMED while using 3 replicas,
the 3 replicas will see the very same input except for the `AT` keyword, that sets the position of the restraint.
@@ -123,7 +124,8 @@ Replica 0 will see a restraint centered at 1.0, replica 1 centered at 1.1, and r
The `@replicas:` keyword is not special for \ref RESTRAINT or for the `AT` keyword. Any keyword in PLUMED can accept that syntax.
For instance, the following single input file can be used to setup a bias exchange metadynamics \cite piana simulations:
-\plumedmultireplicafile{2}
+\plumedfile
+#SETTINGS NREPLICAS=2
# Compute distance between atoms 1 and 2
d: DISTANCE ATOMS=1,2
@@ -143,7 +145,7 @@ METAD ...
# METAD ARG=d HEIGHT=1.0 PACE=100 SIGMA=0.1 GRID_MIN=0.0 GRID_MAX=2.0
# On replica 1, this means:
# METAD ARG=t HEIGHT=1.0 PACE=100 SIGMA=0.3 GRID_MIN=-pi GRID_MAX=+pi
-\endplumedmultireplicafile
+\endplumedfile
This would be a typical setup for a bias exchange simulation.
Notice that even though variables `d` and `t` are both read in both replicas,
@@ -153,7 +155,8 @@ This is because variables that are defined but not used are never actually calcu
If the value that should be provided for each replica is a vector, you should use curly braces as delimiters.
For instance, if the restraint acts on two variables, you can use the following input:
-\plumedmultireplicafile{3}
+\plumedfile
+#SETTINGS NREPLICAS=3
# Compute distance between atoms 1 and 2
d: DISTANCE ATOMS=10,20
@@ -172,13 +175,14 @@ RESTRAINT ...
# RESTRAINT ARG=d AT=3.0,4.0 KAPPA=1.0,3.0
# On replica 2 this means:
# RESTRAINT ARG=d AT=5.0,6.0 KAPPA=1.0,3.0
-\endplumedmultireplicafile
+\endplumedfile
Notice the double curly braces. The outer ones are used by PLUMED to know there the argument of the `AT` keyword ends,
whereas the inner ones are used to group the values corresponding to each replica.
Also notice that the last example can be split in multiple lines exploiting the fact that
within multi-line statements (enclosed by pairs of `...`) newlines are replaced with simple spaces:
-\plumedmultireplicafile{3}
+\plumedfile
+#SETTINGS NREPLICAS=3
d: DISTANCE ATOMS=10,20
t: TORSION ATOMS=30,31,32,33
RESTRAINT ...
@@ -192,7 +196,7 @@ RESTRAINT ...
}
KAPPA=1.0
...
-\endplumedmultireplicafile
+\endplumedfile
In short, whenever there are keywords that should vary across replicas, you should set them using the `@replicas:` keyword.
As mentioned above, you can always use the old syntax with separate input file, and this is recommended when the
--
GitLab
From 95a947977f89505c05d997e5734eb24621424b3f Mon Sep 17 00:00:00 2001
From: Gareth Tribello <gareth.tribello@gmail.com>
Date: Sat, 27 Jul 2019 17:38:55 +0200
Subject: [PATCH 113/167] Made some changes in examples here to make them run
OK during testing.
Please check this @maxbonomi and @carlocamilloni
---
src/isdb/CS2Backbone.cpp | 4 ++--
1 file changed, 2 insertions(+), 2 deletions(-)
diff --git a/src/isdb/CS2Backbone.cpp b/src/isdb/CS2Backbone.cpp
index 90c42a4c8..0b9a9e1b5 100644
--- a/src/isdb/CS2Backbone.cpp
+++ b/src/isdb/CS2Backbone.cpp
@@ -114,7 +114,7 @@ in NMR driven Metadynamics \cite Granata:2013dk :
\plumedfile
whole: GROUP ATOMS=2612-2514:-1,961-1:-1,2466-962:-1,2513-2467:-1
WHOLEMOLECULES ENTITY0=whole
-cs: CS2BACKBONE ATOMS=1-2612 DATADIR=../data/ TEMPLATE=template.pdb CAMSHIFT NOPBC
+cs: CS2BACKBONE ATOMS=1-2612 DATADIR=data/ TEMPLATE=template.pdb CAMSHIFT NOPBC
metad: METAD ARG=cs HEIGHT=0.5 SIGMA=0.1 PACE=200 BIASFACTOR=10
PRINT ARG=cs,metad.bias FILE=COLVAR STRIDE=100
\endplumedfile
@@ -134,7 +134,7 @@ PRINT ARG=(cs\.hn_.*),(cs\.nh_.*) FILE=RESTRAINT STRIDE=100
This third example show how to use chemical shifts to calculate a \ref METAINFERENCE score .
\plumedfile
-cs: CS2BACKBONE ATOMS=1-174 DATADIR=data/ DOSCORE
+cs: CS2BACKBONE ATOMS=1-174 DATADIR=data/ SIGMA_MEAN0=1.0 DOSCORE
csbias: BIASVALUE ARG=cs.score
PRINT ARG=(cs\.hn_.*),(cs\.nh_.*) FILE=CS.dat STRIDE=1000
--
GitLab
From bbe400a6c877f2719b99e0f622f56683208f5423 Mon Sep 17 00:00:00 2001
From: Gareth Tribello <gareth.tribello@gmail.com>
Date: Sat, 27 Jul 2019 17:51:24 +0200
Subject: [PATCH 114/167] Fixed spelling script so it doesn't trip up on
auxfiles and plumedinclude files
---
user-doc/go-spelling | 4 ++--
1 file changed, 2 insertions(+), 2 deletions(-)
diff --git a/user-doc/go-spelling b/user-doc/go-spelling
index cef821fd3..6b9ced05d 100755
--- a/user-doc/go-spelling
+++ b/user-doc/go-spelling
@@ -29,8 +29,8 @@ for file in *PP.md automatic/*.txt ../CHANGES/*.md tutorials/*.txt tutorials/*.s
# This is some stuff to get rid of stuff that trips up the spell checker: the equations and the plumed examples
cat $file | grep -v "\\image" | grep -v "anchor" | sed -e 's/psi-1//' | sed -e 's/-#//' | sed -e 's/@//' | sed -e 's/&//' | sed -e 's/\vdots//' |
awk 'BEGIN{inp=0}{
- if($1=="\\endplumedfile" || $1=="\\f]" || $1=="\\f}" || $1=="\\endverbatim" || $1=="\\endcode"){inp=0;}
- else if($1=="\\plumedfile" || $1=="\\f[" || $1=="\\f{eqnarray*}{" || $1=="\\verbatim" || index($1,"\\code{")!=0 ){inp=1;}
+ if($1=="\\endplumedfile" || $1=="\\f]" || $1=="\\f}" || $1=="\\endauxfile" || $1=="\\endplumedincludefile" || $1=="\\endverbatim" || $1=="\\endcode"){inp=0;}
+ else if($1=="\\plumedfile" || $1=="\\f[" || $1=="\\f{eqnarray*}{" || match($1,"\\auxfile") || $1=="\\plumedincludefile" || $1=="\\verbatim" || index($1,"\\code{")!=0 ){inp=1;}
else if(inp==0){
skip=0;
for(i=1;i<=NF;++i){
--
GitLab
From 2afbe66c99ccf020c650a41125d1c6aa2beb8f23 Mon Sep 17 00:00:00 2001
From: Gareth Tribello <gareth.tribello@gmail.com>
Date: Sat, 27 Jul 2019 18:36:08 +0200
Subject: [PATCH 115/167] Fixed some spelling mistakes in the manual
---
user-doc/spelling_words.dict | 5 +++++
user-doc/tutorials/a-trieste-2.txt | 26 +++++++++++++-------------
user-doc/tutorials/aa-lugano-1.txt | 20 ++++++++++----------
user-doc/tutorials/aa-lugano-2.txt | 16 ++++++++--------
user-doc/tutorials/aa-lugano-3.txt | 8 ++++----
user-doc/tutorials/aa-lugano-6b.txt | 8 ++++----
user-doc/tutorials/aa-lugano-6c.txt | 14 +++++++-------
user-doc/tutorials/aa-lugano-6d.txt | 2 +-
user-doc/tutorials/marvel-1.txt | 2 +-
9 files changed, 53 insertions(+), 48 deletions(-)
diff --git a/user-doc/spelling_words.dict b/user-doc/spelling_words.dict
index a78f0e29c..59aa30937 100644
--- a/user-doc/spelling_words.dict
+++ b/user-doc/spelling_words.dict
@@ -945,3 +945,8 @@ gsl
lmp
equilibrating
equilibrates
+trjconv
+initio
+inp
+dinucleotide
+monophosphate
diff --git a/user-doc/tutorials/a-trieste-2.txt b/user-doc/tutorials/a-trieste-2.txt
index 2ec232202..367d085db 100644
--- a/user-doc/tutorials/a-trieste-2.txt
+++ b/user-doc/tutorials/a-trieste-2.txt
@@ -329,12 +329,12 @@ while True :
Copy the script above to a file called gen-normal.py and then execute the python script within it using the command:
\verbatim
-> python gen-normal.py > mynormal
+> python gen-normal.py > normal_data
\endverbatim
-This should produce a file called mynormal. The first few lines of this file will look something like the following:
+This should produce a file called normal_data. The first few lines of this file will look something like the following:
-\auxfile{mynormal}
+\auxfile{normal_data}
#! FIELDS time rand
0 0.7216627600374712
1 0.7460765782434674
@@ -387,7 +387,7 @@ values were output for you so you can calculate this estimate of the ensemble av
\plumedfile
UNITS NATURAL #Â This ensures that Boltzmann's constant is one
-data: READ FILE=mynormal VALUES=rand IGNORE_FORCES
+data: READ FILE=normal_data VALUES=rand IGNORE_FORCES
mm: RESTRAINT ARG=data AT=0.6 KAPPA=33.333
rw: REWEIGHT_BIAS TEMP=1
av: AVERAGE ARG=data STRIDE=1 LOGWEIGHTS=rw
@@ -448,12 +448,12 @@ for i in range(0,10001):
Copy the python script above to a filled called correlated-data.py and then execute the script using the command:
\verbatim
-> python correlated-data.py > mycorr
+> python correlated-data.py > correlated_data
\endverbatim
-This should output a file called mycorr. The first few lines of this file should look something like the following:
+This should output a file called correlated_data. The first few lines of this file should look something like the following:
-\auxfile{mycorr}
+\auxfile{correlated_data}
#! FIELDS time rand
0 0.17818391042061332
1 0.33368077871483476
@@ -485,7 +485,7 @@ the analysis with PLUMED and explain the results that we get at each stage of th
distribution using the following PLUMED input:
\plumedfile
-data: READ FILE=mycorr VALUES=rand
+data: READ FILE=correlated_data VALUES=rand
av5: AVERAGE ARG=data STRIDE=1 CLEAR=5
PRINT ARG=av5 FILE=colvar5 STRIDE=5
av10: AVERAGE ARG=data STRIDE=1 CLEAR=10
@@ -614,14 +614,14 @@ for i in range(0,100010):
Copy this script to a filled called do-monte-carlo.py and execute the contents of the script using the command:
\verbatim
-> python do-monte-carlo.py > mcdata
+> python do-monte-carlo.py > monte_carlo_data
\endverbatim
This will run a short Monte Carlo simulation that generates (time-correlated) random data from a (roughly) Gaussian distribution by attempting
-random translational moves of up to 0.1 units. The command above will generate a file called mcdata the first few lines of which should look
-somethign like the following:
+random translational moves of up to 0.1 units. The command above will generate a file called monte_carlo_data the first few lines of which should look
+something like the following:
-\auxfile{mcdata}
+\auxfile{monte_carlo_data}
#! FIELDS time rand
0 0.17818391042061332
1 0.33368077871483476
@@ -639,7 +639,7 @@ We can use the following PLUMED input to calculate block averages for the unbias
\plumedfile
UNITS NATURAL #Â This ensures that Boltzmann's constant is one
-data: READ FILE=mcdata VALUES=rand IGNORE_FORCES
+data: READ FILE=monte_carlo_data VALUES=rand IGNORE_FORCES
mm: RESTRAINT ARG=data AT=0.6 KAPPA=33.333
rw: REWEIGHT_BIAS TEMP=1
hh: HISTOGRAM ARG=data STRIDE=1 GRID_MIN=0 GRID_MAX=1.0 GRID_BIN=20 KERNEL=DISCRETE LOGWEIGHTS=rw CLEAR=500
diff --git a/user-doc/tutorials/aa-lugano-1.txt b/user-doc/tutorials/aa-lugano-1.txt
index b56d58fa1..8116f5236 100644
--- a/user-doc/tutorials/aa-lugano-1.txt
+++ b/user-doc/tutorials/aa-lugano-1.txt
@@ -28,17 +28,17 @@ https://github.com/plumed/conda
\section lugano-1-resources Resources
-Before starting the tutorial, please create a separate directory, named `handson_1`, and enter it:
+Before starting the tutorial, please create a separate directory, named `hands_on_1`, and enter it:
\verbatim
-mkdir handson_1
-cd handson_1
+mkdir hands_on_1
+cd hands_on_1
\endverbatim
The reference trajectories and other files needed for the exercises proposed in this tutorial
can be downloaded from `github` using the following command:
\verbatim
-wget https://github.com/plumed/lugano2019/raw/master/handson_1/handson_1.tgz
+wget https://github.com/plumed/lugano2019/raw/master/hands_on_1/handson_1.tgz
\endverbatim
The zip archive contains the following files:
@@ -84,7 +84,7 @@ a PLUMED input file. The syntax of the PLUMED input file is the same that we wil
so all the things that you will learn now will be useful later when you will run PLUMED coupled to an MD code.
In the following we are going to see how to write an input file for PLUMED.
-\subsection lugano-1-units PLUMED's internal units
+\subsection lugano-1-units The PLUMED internal units
By default the PLUMED inputs and outputs quantities in the following units:
@@ -312,11 +312,11 @@ Are the results identical?
As you should have noticed, in this tutorial we are working with two different trajectories of
the GB1 protein:
- traj-broken.xtc: the original GROMACS trajectory in which GB1 is broken by periodic boundary conditions
-- traj-whole.xtc: the trajectory processed by the `gmx trjconv` utility to fix PBCs discontinuities
+- traj-whole.xtc: the trajectory processed by the `gmx trjconv` utility to fix discontinuities due to periodic boundary conditions
-In many PLUMED CVs, PBCs are automatically taken into account unless a special option (NOPBC) is used.
+In many PLUMED CVs, periodic boundary conditions are automatically taken into account unless a special option (NOPBC) is used.
In this way, the user can work directly with the raw trajectory `traj-broken.xtc`.
-Alternatively, PLUMED can reconstruct internally the coordinates of the system and thus fix discontinuities due to PBCs.
+Alternatively, PLUMED can reconstruct internally the coordinates of the system and thus fix discontinuities due to the periodic boundary conditions.
In order to do so, the \ref WHOLEMOLECULES action should be used.
In this exercise, we will learn how to use the \ref WHOLEMOLECULES action.
@@ -336,7 +336,7 @@ Once your `plumed.dat` file is complete, you can use it with the following comma
> plumed driver --plumed plumed.dat --mf_xtc traj-broken.xtc
\endverbatim
-and look at the output file with vmd. Have PBCs been fixed?
+and look at the output file with vmd. Have the problems with the periodic boundary conditions been fixed?
At this point, we can repeat \ref lugano-1-ex-3 after adding the \ref WHOLEMOLECULES action
at the beginning of the PLUMED input file:
@@ -395,7 +395,7 @@ Once your `plumed.dat` file is complete, you can use it with the following comma
> plumed driver --plumed plumed.dat --mf_xtc traj-broken.xtc
\endverbatim
-and also on the trajectory file in which PBCs have been fixed:
+and also on the trajectory file in which problems due to the periodic boundaries have been fixed:
\verbatim
> plumed driver --plumed plumed.dat --mf_xtc traj-whole.xtc
diff --git a/user-doc/tutorials/aa-lugano-2.txt b/user-doc/tutorials/aa-lugano-2.txt
index 9fef70f06..47931cc42 100644
--- a/user-doc/tutorials/aa-lugano-2.txt
+++ b/user-doc/tutorials/aa-lugano-2.txt
@@ -142,7 +142,7 @@ gmx mdrun -s topol -plumed plumed.dat -nb cpu -v
from the colvar file it is clear that we can quickly explore two minima but that the region for positive phi is not accessible. Ideally we would like to speed up the sampling
of regions that are not visited spontaneously by MD. We have multiple possibilities. One option could be to use as a bias the opposite of the accumulated free-energy using \ref EXTERNAL .
-Another option can be to fit the FES and use the fit. This is what we will do, but first of all take a look at the fes accummulated in time.
+Another option can be to fit the FES and use the fit. This is what we will do, but first of all take a look at the fes accumulated in time.
\verbatim
>gnuplot
@@ -203,7 +203,7 @@ PRINT ARG=phi,psi,b.bias FILE=colvar.dat STRIDE=50
It is now possible to run a second simulation and observe the new behavior. The system quickly explores a new minimum. While a quantitative estimate of the free energy difference of the old and new regions
is out of the scope of the current exercise what we can do is to add a new von Mises function centered in the new minimum with a comparable height, in this way we can hope to facilitate a back and forth
-transition along the phi collective variable. Look at the old and new free energy and add a third exponential function to \ref CUSTOM centered in the new minimun.
+transition along the phi collective variable. Look at the old and new free energy and add a third exponential function to \ref CUSTOM centered in the new minimum.
\verbatim
gnuplot> plot 'fes_phi' u 1:(-$2+38) w l
@@ -271,8 +271,8 @@ DUMPGRID GRID=ffpsi FILE=ffpsi.dat
PRINT ARG=phi,psi,b.bias FILE=colvar.dat STRIDE=50
\endplumedfile
-Of notice that the reweigthing is also applied to the psi collective variable. If you have performed your simulations in different folder you can compare the effect of the bias
-on phi on the free energy of psi. For a single simulation with a constant bias the reweightin is simple, the weight of each frame is exp(+bias(cv(t))/kt). So it is possible to
+Of notice that the reweighting is also applied to the psi collective variable. If you have performed your simulations in different folder you can compare the effect of the bias
+on phi on the free energy of psi. For a single simulation with a constant bias the reweighting is simple, the weight of each frame is exp(+bias(cv(t))/kt). So it is possible to
perform the reweighting by hand at any time.
Now you have performed an original Umbrella Sampling calculation. This is not particularly easy to setup nor robust, even if from a modern
@@ -283,7 +283,7 @@ In the next exercise we will perform a WHAM Umbrella Sampling simulation.
\section lugano-2-ex-4 Exercise 4: WHAM Umbrella Sampling
In this case we will run many simulations with a strong harmonic restraint centered around specific values of phi in such a way to cover all possible values, keep each simulation
-close to its specific value, allow for overlap between neighbour simulations, i.e. simulations centered aroud consecutive phi values. The simulation can be either performed in parallel
+close to its specific value, allow for overlap between neighbor simulations, i.e. simulations centered around consecutive phi values. The simulation can be either performed in parallel
by preparing starting configurations close to each value or sequentially, extracting a good starting conformation from the former simulations. In the specific case of alanine dipeptide
we can even just start always from the same configuration and let the bias quickly move it close to the target values.
@@ -366,7 +366,7 @@ PRINT ARG=phi FILE=allphi.dat STRIDE=10
plumed driver --mf_xtc concatenated.xtc --plumed plumed-wham.dat
\endverbatim
-3) run the iterative WHAM optimisation and get a weight per frame
+3) run the iterative WHAM optimization and get a weight per frame
\verbatim
python wham.py biases.dat 25 2.49
\endverbatim
@@ -420,9 +420,9 @@ The \@replicas syntax allow to define different values for a variable for the di
mpiexec -np 25 gmx_mpi -s topol -plumed plumed.dat -multi 25 -replex 100 -nb cpu -nsteps 100000
\endverbatim
-In this case we run 25 parallel simulations and we also try to perform replica-exchange between neighobur replicas.
+In this case we run 25 parallel simulations and we also try to perform replica-exchange between neighbor replicas.
-Once the simulation is finished the trajectories can be concatenated and analysed with WHAM making use of the plumed native implementation:
+Once the simulation is finished the trajectories can be concatenated and analyzed with WHAM making use of the plumed native implementation:
\verbatim
gmx_mpi trjcat -f traj*.xtc -o concatenated.xtc -cat
diff --git a/user-doc/tutorials/aa-lugano-3.txt b/user-doc/tutorials/aa-lugano-3.txt
index a45f673ef..f36de0294 100644
--- a/user-doc/tutorials/aa-lugano-3.txt
+++ b/user-doc/tutorials/aa-lugano-3.txt
@@ -329,7 +329,7 @@ Then run the driver using this command
\verbatim
> plumed driver --ixtc traj_comp.xtc --plumed plumed.dat --kt 2.5
\endverbatim
-Notice that you have to specify the value of kBT in energy units. While running your simulation
+Notice that you have to specify the value of \f$k_BT\f$ in energy units. While running your simulation
this information was taken from the MD code.
As a result, PLUMED will produce a new COLVAR file with an additional column. The beginning
@@ -347,11 +347,11 @@ of the file should look like this:
\endverbatim
The last column will give as, in energy units, the logarithm of the weight of each frame.
-You can easily obtain the weight of each frame using the expression \f$ w\propto \exp\left(\frac{V(s)}{k_BT}\right)\f$.
+You can easily obtain the weight of each frame using the expression \f$w\propto\exp\left(\frac{V(s)}{k_BT}\right)\f$.
You might want to read the `COLVAR` file in python and compute a weighted histogram.
If you want PLUMED to do the histograms for you, you can just add the following
-lines that you learnt in \ref lugano-2 to the plumed input file:
+lines that you learned in \ref lugano-2 to the plumed input file:
\plumedfile
as: REWEIGHT_BIAS ARG=metad.bias
@@ -402,7 +402,7 @@ BIASVALUE ARG=barrier
\endplumedfile
Something high like 25 kj/mol should create a significant difficulty.
-Notice that this means a barrier 10 kBT high in a direction that is not being biased.
+Notice that this means a barrier 10 \f$k_BT\f$ high in a direction that is not being biased.
You should see something like this
diff --git a/user-doc/tutorials/aa-lugano-6b.txt b/user-doc/tutorials/aa-lugano-6b.txt
index 311f2d162..5d61dd215 100644
--- a/user-doc/tutorials/aa-lugano-6b.txt
+++ b/user-doc/tutorials/aa-lugano-6b.txt
@@ -33,7 +33,7 @@ We are also assuming to know which is the proper binding site, since we can easi
happen on the phosphate.
Since running these simulations on your laptop would take too long, you will start
-with the output files obtained with a decently long simulation and analyse them.
+with the output files obtained with a decently long simulation and analyze them.
\warning The trajectory is too short (approx 20ns) to obtain converged results!
To get statistically significant numbers, please run it longer.
@@ -45,7 +45,7 @@ about which variables were biased and how.
In case you want to do analysis with python, you can use the included `plumed_pandas.py` module,
which is a preview of a feature that will be available in plumed 2.6.
It requires pandas to be installed (use `conda install pandas`) and allows to extract
-colums from a COLVAR file by name.
+columns from a COLVAR file by name.
It works in this way:
\verbatim
> import plumed_pandas
@@ -64,7 +64,7 @@ It works in this way:
\subsection lugano-6b-ex-1 Exercise 1: Computing the free energy as a function of the biased variables.
As the title says, just compute the free-energy landscape as a function of the biased collective variable
-(namely, distance between the Mg ion and the phosphate and coordination number of the Mg ion with water oxygens).
+(namely, distance between the Mg ion and the phosphate and coordination number of the Mg ion with water oxygen atoms).
You should just use \ref sum_hills with the usual options. In order to visualize the result with gnuplot
you might use something like this:
@@ -111,7 +111,7 @@ Now reweight your free energy and compute it as a function of:
The free energy as a function of the distance between Mg and geometric center of RNA can
be used to identify the bulk region.
-In order to do so, normalize it adding the correct entropic term \f$ k_BT \log d^2 \f$, and find
+In order to do so, normalize it adding the correct entropic term \f$k_BT\log d^2\f$, and find
a region where the free energy is approximately constant to represent the bulk region.
You can for instance use the following commands in gnuplot
\verbatim
diff --git a/user-doc/tutorials/aa-lugano-6c.txt b/user-doc/tutorials/aa-lugano-6c.txt
index 0fdb10a10..b2aeac111 100644
--- a/user-doc/tutorials/aa-lugano-6c.txt
+++ b/user-doc/tutorials/aa-lugano-6c.txt
@@ -29,10 +29,10 @@ CP2K input for real-life applications.
\section lugano-6c-exercises Exercises
In this example the system is initially in a configuration where there are H3O+ and an OH- molecule separated by a few
-other water molecules. In a standard MD the system will quickly equilbrate. Here the aim is to use metadynamics to estimate
+other water molecules. In a standard MD the system will quickly equilibrate. Here the aim is to use metadynamics to estimate
the free energy of this process and to understand the role of the solvent.
-CP2K includes natively the interface for PLUMED but it must be compiled using the proper flags, check CP2K installation instructions.
+When you download CP2K it already includes the interface for PLUMED but it must be compiled using the proper flags, check CP2K installation instructions.
\section lugano-6c-ex-1 Exercise 1: Preliminary run
@@ -49,7 +49,7 @@ H-transfer.inp. In particular here the section to enable PLUMED is commented out
# &END FREE_ENERGY
\endverbatim
-To run a prelimnary simulation it is enough to:
+To run a preliminary simulation it is enough to:
\verbatim
cp2k.sopt H-transfer.inp >& log &
@@ -59,11 +59,11 @@ use the plumed \ref driver and VMD to choose to water molecule relatively far ap
\section lugano-6c-ex-2 Exercise 2: Proton transfer
-In this exercise you are challanged to
+In this exercise you are challenged to
- Select two water molecule to be kept far apart using \ref LOWER_WALLS and the distance between their two oxygen atoms.
-- Use the distances of an hydrogen from both oxygens to setup a first \ref METAD calculation to study the proton transfer between the selected water molecules
-- Test more complex CVs maybe taking into accout the role of the other molecules.
-- Think how to study proton transfer in a general way instead than between two specif water molecules and using a specific hydrongen.
+- Use the distances of an hydrogen from both oxygen atoms to setup a first \ref METAD calculation to study the proton transfer between the selected water molecules
+- Test more complex CVs maybe taking into account the role of the other molecules.
+- Think how to study proton transfer in a general way instead than between two specif water molecules and using a specific hydrogen.
The number of steps in the simulation is initially set to 100, this should be increased so to allow a more extensive exploration of the conformational space.
This simulation can be slow and is better run on a workstation with multiple processors.
diff --git a/user-doc/tutorials/aa-lugano-6d.txt b/user-doc/tutorials/aa-lugano-6d.txt
index a56b4af09..d56f45581 100644
--- a/user-doc/tutorials/aa-lugano-6d.txt
+++ b/user-doc/tutorials/aa-lugano-6d.txt
@@ -54,7 +54,7 @@ the free-energy landscape of GB1:
- \ref ALPHABETA
- \ref DIHCOR
-Unfortunately secondary structure collective variables cannot be used in this case because the model does not include hydrogens.
+Unfortunately secondary structure collective variables cannot be used in this case because the model does not include hydrogen atoms.
The users should first perform a preliminary simulations and use this to select one or more CV to be later employed for a \ref METAD or \ref RESTRAINT (umbrella sampling) simulation.
Once you are satisfied by the convergence of your simulation, you can use one of the reweighting algorithms proposed
diff --git a/user-doc/tutorials/marvel-1.txt b/user-doc/tutorials/marvel-1.txt
index a91ab49b2..b960a3a0a 100644
--- a/user-doc/tutorials/marvel-1.txt
+++ b/user-doc/tutorials/marvel-1.txt
@@ -56,7 +56,7 @@ a PLUMED input file. Before we get on to writing input files for PLUMED there i
on what the other PLUMED tools do and instructions for how to interface PLUMED with an MD code. You may like to look at this information
now or you might prefer to return after you have finished the exercises here.
-\subsection marvel-1-units PLUMED's internal units
+\subsection marvel-1-units The PLUMED internal units
By default the PLUMED inputs and outputs quantities in the following units:
--
GitLab
From ce36630f75a9188e0fdada7e144a3322d56ec2cc Mon Sep 17 00:00:00 2001
From: Gareth Tribello <gareth.tribello@gmail.com>
Date: Mon, 1 Jul 2019 20:30:09 +0100
Subject: [PATCH 116/167] Added description of syntax checking for example
inputs in developer manual
---
developer-doc/usingDoxygen.md | 121 +++++++++++++++++++++++++++++++---
1 file changed, 112 insertions(+), 9 deletions(-)
diff --git a/developer-doc/usingDoxygen.md b/developer-doc/usingDoxygen.md
index eae484a17..1f8729419 100644
--- a/developer-doc/usingDoxygen.md
+++ b/developer-doc/usingDoxygen.md
@@ -351,20 +351,20 @@ the user-doc directory you will find a bibtex file called bibliography.bib that
the references that are included in the user documentation for plumed. To add your reference
you should add bibliographic data for the article you want to cite in this file.
-\subsection Examples
+\section Examples
-Your manual entry <b>must</b> contain some examples as to how your PLMD::Action. These should be included as follows:
+Manual entries for actions and tutorials <b>must</b> contain some examples. The most basic way to include these is as follows:
\verbatim
\par Example
The following input tells plumed to print the distance between atoms 3 and 5,
the distance between atoms 2 and 4 and the x component of the distance between atoms 2 and 4.
-\verbatim
+\plumedfile
DISTANCE ATOMS=3,5 LABEL=d1
DISTANCE ATOMS=2,4 COMPONENTS LABEL=d2
PRINT ARG=d1,d2,d2.x
-\ endverbatim /*** But with no space between the \ and the endverbatim
+\ endplumedfile /*** But with no space between the \ and the endplumedfile
\endverbatim
In the manual this will be converted to:
@@ -373,16 +373,119 @@ In the manual this will be converted to:
The following input tells plumed to print the distance between atoms 3 and 5,
the distance between atoms 2 and 4 and the x component of the distance between atoms 2 and 4.
-\verbatim
-DISTANCE ATOMS=3,5 LABEL=d1
-DISTANCE ATOMS=2,4 COMPONENTS LABEL=d2
-PRINT ARG=d1,d2,d2.x
-\endverbatim
+<pre class="fragment">
+<a href="../../user-doc/html/_d_i_s_t_a_n_c_e.html" style="color:green">DISTANCE</a> ATOMS=3,5 LABEL=d1
+<a href="../../user-doc/html/_d_i_s_t_a_n_c_e.html" style="color:green">DISTANCE</a> ATOMS=2,4 COMPONENTS LABEL=d2
+<a href="../../user-doc/html/_p_r_i_n_t.html" style="color:green">PRINT</a> ARG=d1,d2,d2.x
+</pre>
Please be aware of the blank line between after the title of the paragraph. If this line is not present your manual will look ugly.
Also be aware that your Examples section <b> must </b> be called Examples and not Example because of a perculiarity in the
script that generates the manual.
+By including the example input in a plumedfile environment you ensure two things:
+
+- That the action names are converted to links to the relevant pages in the manual when the manual is constructed.
+- That the code to construct the user manual will test to see if your example input can be parsed by PLUMED whenever the user manual is built.
+
+To achieve the second of these objectives with the input shown above it is sufficient to include the example input in a plumedfile environment.
+As detailed in the following sections, however, there are some cases where things are a little more complicated.
+
+\subsection multirepeg Including example inputs for multiple replica simulations
+
+If you have an input for a simulation that is to be run with three replicas such as the one below:
+
+<pre class="fragment">
+<span style="color:blue"># Compute a distance</span>
+d: <a href="../../user-doc/html/_d_i_s_t_a_n_c_e.html" style="color:green">DISTANCE</a> ATOMS=1,2
+<span style="color:blue"># Apply a restraint.</span>
+<a href="../../user-doc/html/_r_e_s_t_r_a_i_n_t.html" style="color:green">RESTRAINT</a> ARG=d AT=@replicas:1.0,1.1,1.2 KAPPA=1.0
+</pre>
+
+This must be included in a plumedmultiplereplicafile environment as shown below:
+
+\verbatim
+\plumedmultiplereplicafile{3}
+# Compute a distance
+d: DISTANCE ATOMS=1,2
+# Apply a restraint.
+RESTRAINT ARG=d AT=@replicas:1.0,1.1,1.2 KAPPA=1.0
+\ endplumedmultiplereplicafile /*** But with no space between the \ and the endmultiplereplicasfile
+\endverbatim
+
+The 3 in braces after the plumedmultiplereplicafile environment command tells the script that checks the examples when constructing the user manual that this
+calculation must be run using three parallel replicas.
+
+\subsection auxfileeg Including example inputs that require an auxiliary file
+
+Suppose that you have an input such as the one below:
+
+<pre class="fragment">
+<a href="../../user-doc/html/_r_m_s_d.html" style="color:green">RMSD</a> REFERENCE=file.pdb TYPE=OPTIMAL
+</pre>
+
+As RMSD has been used here you are also required to provide an input file which in this case would be called file.pdb. You can include
+this input in an auxfile environment as shown below:
+
+\verbatim
+\auxfile{file.pdb}
+ATOM 1 CL ALA 1 -3.171 0.295 2.045 1.00 1.00
+ATOM 5 CLP ALA 1 -1.819 -0.143 1.679 1.00 1.00
+ATOM 6 OL ALA 1 -1.177 -0.889 2.401 1.00 1.00
+ATOM 7 NL ALA 1 -1.313 0.341 0.529 1.00 1.00
+ATOM 8 HL ALA 1 -1.845 0.961 -0.011 1.00 1.00
+END
+\ endauxfile /*** But with no space between the \ and the endauxfile
+\endverbatim
+
+Obviously, the file.pdb inside the curly braces in the top line here indicates that the auxiliary file to be constructed from this data should be named
+file.pdb. Files input in this way can be given any name but:
+
+- If two auxfiles are used on the same page they must be given different names (if they are on different pages it does not matter)
+- auxfiles should not be named *.dat as the script that builds the user manual assumes that all *.dat files are plumed input files.
+
+\subsection incfileeg Using INCLUDE in your example input files
+
+Suppose that you have split your input by using an INCLUDE file as shown below:
+
+<pre class="fragment">
+<a href="../../user-doc/html/_d_i_s_t_a_n_c_e.html" style="color:green">DISTANCE</a> ATOMS=1,2 LABEL=dist
+<a href="../../user-doc/html/_i_n_c_l_u_d_e.html" style="color:green">INCLUDE</a> FILE=toBeIncluded.inc
+</pre>
+
+<pre class="fragment">
+<span style="color:blue"># this is toBeIncluded.inc</span>
+<a href="../../user-doc/html/_r_e_s_t_r_a_i_n_t.html" style="color:green">RESTRAINT</a> ARG=dist AT=2.0 KAPPA=1.0
+</pre>
+
+To include an input like this in the manul you would write the following:
+
+\verbatim
+\plumedfile
+DISTANCE ATOMS=1,2 LABEL=dist
+INCLUDE FILE=toBeIncluded.inc
+\ endplumedfile /*** But with no space between the \ and the endplumedfile
+
+\plumedincludefile
+# this is toBeIncluded.inc
+RESTRAINT ARG=dist AT=2.0 KAPPA=1.0
+\ endplumedincludefile /*** But with no space between the \ and the endplumedincludefile
+\endverbatim
+
+Please note that it is essential that you write:
+
+\verbatim
+# this is <filename>
+\endverbatim
+
+on the second line in the plumedincludefile environment as this is where the script that builds the user documentation gets the name of the included file
+from. Also notice that if, as in the example above, the included file is not (by itself) a valid plumed input it CANNOT be called *.dat as the script that
+checks the input will complain.
+
+\subsection molfileeg Using MOLFILE in your example input files
+
+To be written
+
\section tutorials Writing how-to instructions
On every page of the plumed user manaul there are three tabs: Main-page, Glossary and How-tos. Here we are going to describe how to
--
GitLab
From a4deaefa5c4a29bc7e8fa80d5e3d05248dc1d952 Mon Sep 17 00:00:00 2001
From: Gareth Tribello <gareth.tribello@gmail.com>
Date: Sat, 27 Jul 2019 18:43:01 +0200
Subject: [PATCH 117/167] Explained how multiple replicas works for input
testing
---
developer-doc/usingDoxygen.md | 10 +++++-----
1 file changed, 5 insertions(+), 5 deletions(-)
diff --git a/developer-doc/usingDoxygen.md b/developer-doc/usingDoxygen.md
index 1f8729419..7ef8e8e69 100644
--- a/developer-doc/usingDoxygen.md
+++ b/developer-doc/usingDoxygen.md
@@ -402,19 +402,19 @@ d: <a href="../../user-doc/html/_d_i_s_t_a_n_c_e.html" style="color:green">DISTA
<a href="../../user-doc/html/_r_e_s_t_r_a_i_n_t.html" style="color:green">RESTRAINT</a> ARG=d AT=@replicas:1.0,1.1,1.2 KAPPA=1.0
</pre>
-This must be included in a plumedmultiplereplicafile environment as shown below:
+Then you must specify that the input is to be run on three replicas in the first (SETTINGS) line of the input file as shown below:
\verbatim
-\plumedmultiplereplicafile{3}
+\plumedfile{3}
+#SETTINGS NREPLICAS=3
# Compute a distance
d: DISTANCE ATOMS=1,2
# Apply a restraint.
RESTRAINT ARG=d AT=@replicas:1.0,1.1,1.2 KAPPA=1.0
-\ endplumedmultiplereplicafile /*** But with no space between the \ and the endmultiplereplicasfile
+\ endplumedfile /*** But with no space between the \ and the endplumedfile
\endverbatim
-The 3 in braces after the plumedmultiplereplicafile environment command tells the script that checks the examples when constructing the user manual that this
-calculation must be run using three parallel replicas.
+Notice that there should not be a space between the hash sign at the start of this line and word settings.
\subsection auxfileeg Including example inputs that require an auxiliary file
--
GitLab
From 4e148e364b03ed403f506e64abf7cfe79b93cd9e Mon Sep 17 00:00:00 2001
From: Gareth Tribello <gareth.tribello@gmail.com>
Date: Mon, 24 Jun 2019 18:18:41 +0100
Subject: [PATCH 118/167] Made it so that final jobs are not performed by
driver when it is executed with --parse-only
---
src/cltools/Driver.cpp | 2 +-
1 file changed, 1 insertion(+), 1 deletion(-)
diff --git a/src/cltools/Driver.cpp b/src/cltools/Driver.cpp
index be1d69a66..5168a1492 100644
--- a/src/cltools/Driver.cpp
+++ b/src/cltools/Driver.cpp
@@ -968,7 +968,7 @@ int Driver<real>::main(FILE* in,FILE*out,Communicator& pc) {
step+=stride;
}
- p.cmd("runFinalJobs");
+ if(!parseOnly) p.cmd("runFinalJobs");
if(fp_forces) fclose(fp_forces);
if(debugforces.length()>0) fp_dforces.close();
--
GitLab
From 44f23e26a1423e639ed1223654dbc0fca9aa9bff Mon Sep 17 00:00:00 2001
From: Gareth Tribello <gareth.tribello@gmail.com>
Date: Mon, 24 Jun 2019 18:21:30 +0100
Subject: [PATCH 119/167] Fixed example inputs for MaxEnt -- please check
---
src/bias/MaxEnt.cpp | 4 ++--
1 file changed, 2 insertions(+), 2 deletions(-)
diff --git a/src/bias/MaxEnt.cpp b/src/bias/MaxEnt.cpp
index 31e022d6d..87f9af70d 100644
--- a/src/bias/MaxEnt.cpp
+++ b/src/bias/MaxEnt.cpp
@@ -104,15 +104,15 @@ PACE=200
TSTART=100
TEND=500
LABEL=restraint
-PRINT ARG=restraint.bias
... MAXENT
+PRINT ARG=restraint.bias
\endplumedfile
Lagrangian multipliers will be printed on a file called restraint.bias
The following input tells plumed to restrain the distance between atoms 7 and 15
to be greater than 0.2 and to print the energy of the restraint
\plumedfile
DISTANCE ATOMS=7,15 LABEL=d
-MAXENT ARG=d TYPE=INEQUAL> AT=0.02 KAPPA=35000.0 TAU= LABEL=restraint
+MAXENT ARG=d TYPE=INEQUAL> AT=0.02 KAPPA=35000.0 TAU=3 LABEL=restraint
PRINT ARG=restraint.bias
\endplumedfile
--
GitLab
From 64bfd9296d47fe5aef908561de483d11d9aaff77 Mon Sep 17 00:00:00 2001
From: Gareth Tribello <gareth.tribello@gmail.com>
Date: Mon, 24 Jun 2019 18:19:45 +0100
Subject: [PATCH 120/167] Fixed inputs for EDS so that they run with plumed.
Please check
---
src/eds/EDS.cpp | 24 +++++++++++++++++++-----
1 file changed, 19 insertions(+), 5 deletions(-)
diff --git a/src/eds/EDS.cpp b/src/eds/EDS.cpp
index dfc68dfe9..d17321cd3 100644
--- a/src/eds/EDS.cpp
+++ b/src/eds/EDS.cpp
@@ -89,37 +89,51 @@ PRINT ARG=dist,dist2,eds.dist_coupling,eds.dist2_coupling,eds.bias,eds.force2 FI
Rather than trying to find the coupling constants adaptively, one can ramp up to a constant value.
\plumedfile
+dist: DISTANCE ATOMS=1,2
+dist2: COMBINE ARG=dist POWERS=2 PERIODIC=NO
+
#ramp couplings from 0,0 to -1,1 over 50000 steps
eds: EDS ARG=dist,dist2 CENTER=2.0,1.0 FIXED=-1,1 RAMP PERIOD=50000 TEMP=1.0
#same as above, except starting at -0.5,0.5 rather than default of 0,0
-eds: EDS ARG=dist,dist2 CENTER=2.0,1.0 FIXED=-1,1 INIT=-0.5,0.5 RAMP PERIOD=50000 TEMP=1.0
+eds2: EDS ARG=dist,dist2 CENTER=2.0,1.0 FIXED=-1,1 INIT=-0.5,0.5 RAMP PERIOD=50000 TEMP=1.0
\endplumedfile
A restart file can be added to dump information needed to restart/continue simulation using these parameters every PERIOD.
\plumedfile
+dist: DISTANCE ATOMS=1,2
+dist2: COMBINE ARG=dist POWERS=2 PERIODIC=NO
+
#add the option to write to a restart file
eds: EDS ARG=dist,dist2 CENTER=2.0,1.0 PERIOD=50000 TEMP=1.0 OUT_RESTART=restart.dat
\endplumedfile
Read in a previous restart file. Adding RESTART flag makes output append
\plumedfile
-eds: EDS ARG=dist,dist2 CENTER=2.0,1.0 PERIOD=50000 TEMP=1.0 IN_RESTART=restart.dat RESTART
+d1: DISTANCE ATOMS=1,2
+
+eds: EDS ARG=d1 CENTER=2.0 PERIOD=50000 TEMP=1.0 IN_RESTART=restart.dat RESTART=YES
\endplumedfile
Read in a previous restart file and freeze the bias at the final level from the previous simulation
\plumedfile
-eds: EDS ARG=dist,dist2 CENTER=2.0,1.0 TEMP=1.0 IN_RESTART=restart.dat FREEZE
+d1: DISTANCE ATOMS=1,2
+
+eds: EDS ARG=d1 CENTER=2.0 TEMP=1.0 IN_RESTART=restart.dat FREEZE
\endplumedfile
Read in a previous restart file and freeze the bias at the mean from the previous simulation
\plumedfile
-eds: EDS ARG=dist,dist2 CENTER=2.0,1.0 TEMP=1.0 IN_RESTART=restart.dat FREEZE MEAN
+d1: DISTANCE ATOMS=1,2
+
+eds: EDS ARG=d1 CENTER=2.0 TEMP=1.0 IN_RESTART=restart.dat FREEZE MEAN
\endplumedfile
Read in a previous restart file and continue the bias, but use the mean from the previous run as the starting point
\plumedfile
-eds: EDS ARG=dist,dist2 CENTER=2.0,1.0 PERIOD=50000 TEMP=1.0 IN_RESTART=restart.dat MEAN
+d1: DISTANCE ATOMS=1,2
+
+eds: EDS ARG=d1 CENTER=2.0 PERIOD=50000 TEMP=1.0 IN_RESTART=restart.dat FREEZE MEAN
\endplumedfile
--
GitLab
From 962515ad8fdc8c2c18990e25543dd9488ff1ebbd Mon Sep 17 00:00:00 2001
From: Gareth Tribello <gareth.tribello@gmail.com>
Date: Sun, 30 Jun 2019 17:01:24 +0100
Subject: [PATCH 121/167] Changes to documentation for EDS
---
src/eds/EDS.cpp | 25 ++++++++++++++++++++-----
1 file changed, 20 insertions(+), 5 deletions(-)
diff --git a/src/eds/EDS.cpp b/src/eds/EDS.cpp
index d17321cd3..5e38af4cf 100644
--- a/src/eds/EDS.cpp
+++ b/src/eds/EDS.cpp
@@ -105,35 +105,50 @@ dist: DISTANCE ATOMS=1,2
dist2: COMBINE ARG=dist POWERS=2 PERIODIC=NO
#add the option to write to a restart file
-eds: EDS ARG=dist,dist2 CENTER=2.0,1.0 PERIOD=50000 TEMP=1.0 OUT_RESTART=restart.dat
+eds: EDS ARG=dist,dist2 CENTER=2.0,1.0 PERIOD=50000 TEMP=1.0 OUT_RESTART=checkpoint.eds
\endplumedfile
+The first few lines of the restart file that is output if we run a calculation with one CV will look something like this:
+
+\auxfile{restart.eds}
+#! FIELDS time d1_center d1_set d1_target d1_coupling d1_maxrange d1_maxgrad d1_accum d1_mean d1_std
+#! SET adaptive 1
+#! SET update_period 1
+#! SET seed 0
+#! SET kbt 2.4943
+ 0.0000 1.0000 0.0000 0.0000 0.0000 7.4830 0.1497 0.0000 0.0000 0.0000
+ 1.0000 1.0000 0.0000 0.0000 0.0000 7.4830 0.1497 0.0000 0.0000 0.0000
+ 2.0000 1.0000 -7.4830 0.0000 0.0000 7.4830 0.1497 0.0224 0.0000 0.0000
+ 3.0000 1.0000 -7.4830 0.0000 -7.4830 7.4830 0.1497 0.0224 0.0000 0.0000
+ 4.0000 1.0000 -7.4830 0.0000 -7.4830 7.4830 0.1497 0.0224 0.0000 0.0000
+\endauxfile
+
Read in a previous restart file. Adding RESTART flag makes output append
\plumedfile
d1: DISTANCE ATOMS=1,2
-eds: EDS ARG=d1 CENTER=2.0 PERIOD=50000 TEMP=1.0 IN_RESTART=restart.dat RESTART=YES
+eds: EDS ARG=d1 CENTER=2.0 PERIOD=50000 TEMP=1.0 IN_RESTART=restart.eds RESTART=YES
\endplumedfile
Read in a previous restart file and freeze the bias at the final level from the previous simulation
\plumedfile
d1: DISTANCE ATOMS=1,2
-eds: EDS ARG=d1 CENTER=2.0 TEMP=1.0 IN_RESTART=restart.dat FREEZE
+eds: EDS ARG=d1 CENTER=2.0 TEMP=1.0 IN_RESTART=restart.eds FREEZE
\endplumedfile
Read in a previous restart file and freeze the bias at the mean from the previous simulation
\plumedfile
d1: DISTANCE ATOMS=1,2
-eds: EDS ARG=d1 CENTER=2.0 TEMP=1.0 IN_RESTART=restart.dat FREEZE MEAN
+eds: EDS ARG=d1 CENTER=2.0 TEMP=1.0 IN_RESTART=restart.eds FREEZE MEAN
\endplumedfile
Read in a previous restart file and continue the bias, but use the mean from the previous run as the starting point
\plumedfile
d1: DISTANCE ATOMS=1,2
-eds: EDS ARG=d1 CENTER=2.0 PERIOD=50000 TEMP=1.0 IN_RESTART=restart.dat FREEZE MEAN
+eds: EDS ARG=d1 CENTER=2.0 PERIOD=50000 TEMP=1.0 IN_RESTART=restart.eds FREEZE MEAN
\endplumedfile
--
GitLab
From 0d25ffa1af96024b12ac68da1eeaad32684d4042 Mon Sep 17 00:00:00 2001
From: Gareth Tribello <gareth.tribello@gmail.com>
Date: Sat, 27 Jul 2019 19:50:02 +0200
Subject: [PATCH 122/167] Made examples in manual for Metainference run.
Please check @carlocamilloni and @maxbonomi
---
src/isdb/Metainference.cpp | 12 +++++++++++-
1 file changed, 11 insertions(+), 1 deletion(-)
diff --git a/src/isdb/Metainference.cpp b/src/isdb/Metainference.cpp
index 5fd033b84..5bf3671c6 100644
--- a/src/isdb/Metainference.cpp
+++ b/src/isdb/Metainference.cpp
@@ -112,7 +112,7 @@ NOISETYPE=MGAUSS
PARAMETERS=1.9190,2.9190,3.9190,4.9190
SCALEDATA SCALE0=1 SCALE_MIN=0.1 SCALE_MAX=3 DSCALE=0.01
SIGMA0=0.01 SIGMA_MIN=0.00001 SIGMA_MAX=3 DSIGMA=0.01
-SIGMA_MEAN=0.001
+SIGMA_MEAN0=0.001
LABEL=spe
... METAINFERENCE
@@ -124,6 +124,16 @@ a single uncertainty value in a long-tailed gaussian to take into account for ou
the data are weighted for the bias applied to other variables of the system.
\plumedfile
+RDC ...
+LABEL=rdc
+SCALE=0.0001
+GYROM=-72.5388
+ATOMS1=22,23
+ATOMS2=25,27
+ATOMS3=29,31
+ATOMS4=33,34
+... RDC
+
cv1: TORSION ATOMS=1,2,3,4
cv2: TORSION ATOMS=2,3,4,5
mm: METAD ARG=cv1,cv2 HEIGHT=0.5 SIGMA=0.3,0.3 PACE=200 BIASFACTOR=8 WALKERS_MPI
--
GitLab
From 2ac6b2eb4876750dca6e1d96d816d7c61bd052b8 Mon Sep 17 00:00:00 2001
From: Gareth Tribello <gareth.tribello@gmail.com>
Date: Sat, 27 Jul 2019 19:50:56 +0200
Subject: [PATCH 123/167] Fixed examples in FuncPathMSD
---
src/function/FuncPathMSD.cpp | 6 +++---
1 file changed, 3 insertions(+), 3 deletions(-)
diff --git a/src/function/FuncPathMSD.cpp b/src/function/FuncPathMSD.cpp
index 91a0e811f..9c578b9fa 100644
--- a/src/function/FuncPathMSD.cpp
+++ b/src/function/FuncPathMSD.cpp
@@ -50,9 +50,9 @@ Here below is a case where you have defined three frames and you want to
calculate the progress along the path and the distance from it in p1
\plumedfile
-t1: RMSD REFERENCE=frame_1.dat TYPE=OPTIMAL SQUARED
-t2: RMSD REFERENCE=frame_21.dat TYPE=OPTIMAL SQUARED
-t3: RMSD REFERENCE=frame_42.dat TYPE=OPTIMAL SQUARED
+t1: RMSD REFERENCE=frame_1.pdb TYPE=OPTIMAL SQUARED
+t2: RMSD REFERENCE=frame_21.pdb TYPE=OPTIMAL SQUARED
+t3: RMSD REFERENCE=frame_42.pdb TYPE=OPTIMAL SQUARED
p1: FUNCPATHMSD ARG=t1,t2,t3 LAMBDA=500.0
PRINT ARG=t1,t2,t3,p1.s,p1.z STRIDE=1 FILE=colvar FMT=%8.4f
\endplumedfile
--
GitLab
From 958d66c24762401298c2feb3e6d4f2d5a6643d87 Mon Sep 17 00:00:00 2001
From: Gareth Tribello <gareth.tribello@gmail.com>
Date: Sat, 27 Jul 2019 19:51:21 +0200
Subject: [PATCH 124/167] Fixed documentation for LogMFD - please check
---
src/logmfd/LogMFD.cpp | 30 +++++++++++++++---------------
1 file changed, 15 insertions(+), 15 deletions(-)
diff --git a/src/logmfd/LogMFD.cpp b/src/logmfd/LogMFD.cpp
index 433eb739b..686c738ec 100644
--- a/src/logmfd/LogMFD.cpp
+++ b/src/logmfd/LogMFD.cpp
@@ -218,7 +218,7 @@ to the fictitious dynamical variables in LogMFD/PD.
plumed.dat
\plumedfile
-UNITS TIME=fs LENGTH=1.0 ENERGY=kcal/mol Mass=1.0 CHARGE=1.0
+UNITS TIME=fs LENGTH=1.0 ENERGY=kcal/mol MASS=1.0 CHARGE=1.0
phi: TORSION ATOMS=5,7,9,15
psi: TORSION ATOMS=7,9,15,17
@@ -248,9 +248,9 @@ to execute a LogMFD run with Gromacs-MD.
Here TOPO/topol0.tpr is an input file
which contains atomic coordinates and Gromacs parameters.
-\plumedfile
+\verbatim
gmx_mpi mdrun -s TOPO/topol0.tpr -plumed
-\endplumedfile
+\endverbatim
This command will output files named logmfd.out and replica.out.
@@ -258,7 +258,7 @@ The output file logmfd.out records free energy and all fictitious dynamical vari
logmfd.out
-\plumedfile
+\verbatim
# LogMFD
# CVs : phi psi
# Mass for CV particles : 5000000.000000000 5000000.000000000
@@ -270,13 +270,13 @@ logmfd.out
2 4.99836196 308.26124159 0.00000000 0.00000000 -2.85588436 0.00035005 4.71247605 2.79233863 0.00035000 -0.00532474
3 4.99743572 308.28344595 0.00000000 0.00000000 -2.85570932 0.00035007 5.34358230 2.79251363 0.00035000 -0.05119816
...
-\endplumedfile
+\endverbatim
The output file replica.out records all collective variables at every MFD step.
replica.out
-\plumedfile
+\verbatim
# Replica No. 0 of 1.
# 1:iter_md, 2:work, 3:weight,
# 4:phi(q)
@@ -285,7 +285,7 @@ replica.out
2 -1.638105e-03 1.000000e+00 -2.80893462 2.79211039
3 -2.564398e-03 1.000000e+00 -2.80244854 2.79182665
...
-\endplumedfile
+\endverbatim
\subsection Example-LogPD Example of LogPD
@@ -293,9 +293,9 @@ Use the following command line to execute a LogPD run using two MD replicas (not
Here TOPO/topol0.tpr and TOPO/topol1.tpr are input files
which contain atomic coordinates of each replica and Gromacs parameters.
-\plumedfile
+\verbatim
mpirun -np 2 gmx_mpi mdrun -s TOPO/topol -plumed -multi 2
-\endplumedfile
+\endverbatim
This command will output files named logmfd.out, replica.out.0 and replica.out.1.
@@ -303,7 +303,7 @@ The output file logmfd.out records free energy and all fictitious dynamical vari
logmfd.out
-\plumedfile
+\verbatim
# LogPD, replica parallel of LogMFD
# number of replica : 2
# CVs : phi psi
@@ -316,14 +316,14 @@ logmfd.out
2 5.00476934 308.10774854 0.00000000 0.00000000 -0.95919679 0.00034989 -11.20093553 0.78941467 0.00034999 -3.21098229
3 5.00702463 308.05376594 0.00000000 0.00000000 -0.95902187 0.00034983 -10.81712171 0.78958965 0.00034998 -2.07196718
...
-\endplumedfile
+\endverbatim
The output file replica.out.0 records all collective variables of replica No.0 at every MFD step.
replica.out.0
-\plumedfile
+\verbatim
# Replica No. 0 of 2.
# 1:iter_md, 2:work, 3:weight,
# 4:phi(q)
@@ -332,13 +332,13 @@ replica.out.0
2 3.466179e-03 5.010942e-01 -1.05020764 0.78731283
3 4.927870e-03 5.017619e-01 -1.04968867 0.79635198
...
-\endplumedfile
+\endverbatim
The output file replica.out.1 records all collective variables of replica No.1 at every MFD step.
replica.out.1
-\plumedfile
+\verbatim
# Replica No. 1 of 2.
# 1:iter_md, 2:work, 3:weight,
# 4:phi(q)
@@ -347,7 +347,7 @@ replica.out.1
2 6.075530e-03 4.989058e-01 -1.09264741 0.72681448
3 9.129358e-03 4.982381e-01 -1.08517238 0.74084241
...
-\endplumedfile
+\endverbatim
*/
//+ENDPLUMEDOC
--
GitLab
From f92b93037407093d876c165de4ec7bebb35c0879 Mon Sep 17 00:00:00 2001
From: Gareth Tribello <gareth.tribello@gmail.com>
Date: Sat, 27 Jul 2019 19:51:48 +0200
Subject: [PATCH 125/167] Removed snipped input from ContactMap
---
src/colvar/ContactMap.cpp | 11 +++++------
1 file changed, 5 insertions(+), 6 deletions(-)
diff --git a/src/colvar/ContactMap.cpp b/src/colvar/ContactMap.cpp
index 64b4a0d62..cf6226c96 100644
--- a/src/colvar/ContactMap.cpp
+++ b/src/colvar/ContactMap.cpp
@@ -86,17 +86,16 @@ WEIGHT is the 1/(number of contacts) giving equal weight to each contact.
When using native contact Q switch function, please cite \cite best2013
\plumedfile
-# Full example available in regtest/basic/rt72/
+# The full (much-longer) example available in regtest/basic/rt72/
CONTACTMAP ...
ATOMS1=1,67 SWITCH1={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.4059} WEIGHT1=0.003597
ATOMS2=1,68 SWITCH2={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.4039} WEIGHT2=0.003597
ATOMS3=1,69 SWITCH3={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.3215} WEIGHT3=0.003597
-[snip]
-ATOMS275=183,213 SWITCH275={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.355} WEIGHT275=0.003597
-ATOMS276=183,234 SWITCH276={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.428} WEIGHT276=0.003597
-ATOMS277=183,250 SWITCH277={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.3832} WEIGHT277=0.003597
-ATOMS278=197,220 SWITCH278={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.3827} WEIGHT278=0.003597
+ATOMS4=5,61 SWITCH4={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.4277} WEIGHT4=0.003597
+ATOMS5=5,67 SWITCH5={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.3851} WEIGHT5=0.003597
+ATOMS6=5,68 SWITCH6={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.3811} WEIGHT6=0.003597
+ATOMS7=5,69 SWITCH7={Q R_0=0.01 BETA=50.0 LAMBDA=1.5 REF=0.3133} WEIGHT7=0.003597
LABEL=cmap
SUM
... CONTACTMAP
--
GitLab
From 0c0c06082afb3355543695716e48833d107272a2 Mon Sep 17 00:00:00 2001
From: Gareth Tribello <gareth.tribello@gmail.com>
Date: Mon, 24 Jun 2019 19:25:14 +0100
Subject: [PATCH 126/167] Made changes to examples in Miscellaneous.md Please
check these changes
---
user-doc/Miscelaneous.md | 19 +++++++++++++------
1 file changed, 13 insertions(+), 6 deletions(-)
diff --git a/user-doc/Miscelaneous.md b/user-doc/Miscelaneous.md
index 30f8557d8..d6b5defa6 100644
--- a/user-doc/Miscelaneous.md
+++ b/user-doc/Miscelaneous.md
@@ -23,7 +23,7 @@ erm... yes add lines of comments or trailing comments to your hearts content as
\plumedfile
# This is the distance between two atoms:
-DISTANCE ATOM=1,2 LABEL=d1
+d1: DISTANCE ATOMS=1,2
UPPER_WALLS ARG=d1 AT=3.0 KAPPA=3.0 LABEL=Snout # In this same interlude it doth befall.
# That I, one Snout by name, present a wall.
\endplumedfile
@@ -61,8 +61,7 @@ DISTANCES ...
Notice that the closing `...` is followed by the word `DISTANCES`. This is optional, but might be
useful to find more easily which is the matching start of the statement. The following is equally correct
\plumedfile
-DISTANCES ...
- LABEL=dist
+dist: DISTANCES ...
# we can also insert comments here
ATOMS1=1,300
# multiple kewords per line are allowed
@@ -313,6 +312,8 @@ learn more.
In case you want to use this feature, we suggest you to put both label
and action type on the first line of multi-line statements. E.g.
\plumedfile
+d: DISTANCE ATOMS=1,2
+
m: METAD ...
ARG=d
HEIGHT=1.0
@@ -322,10 +323,14 @@ m: METAD ...
\endplumedfile
will be folded to
\verbatim
+d: DISTANCE ATOMS=1,2
+
+-- 6 lines: m: METAD ...------------------------------------------------------
\endverbatim
and
\plumedfile
+d: DISTANCE ATOMS=1,2
+
METAD LABEL=m ...
ARG=d
HEIGHT=1.0
@@ -335,6 +340,8 @@ METAD LABEL=m ...
\endplumedfile
will be folded to
\verbatim
+d: DISTANCE ATOMS=1,2
+
+-- 6 lines: METAD LABEL=m ...-------------------------------------------------
\endverbatim
This will allow you to easily identify the folded lines by seeing the most important information,
@@ -464,8 +471,8 @@ INCLUDE FILE=filename
So, for example, a single "plumed.dat" file:
\plumedfile
-DISTANCE ATOMS=0,1 LABEL=dist
-RESTRAINT ARG=dist
+DISTANCE ATOMS=1,2 LABEL=dist
+RESTRAINT ARG=dist AT=2.0 KAPPA=1.0
\endplumedfile
could be split up into two files as shown below:
@@ -487,7 +494,7 @@ is not possible to do things like:
\plumedfile
# this is wrong:
DISTANCE INCLUDE FILE=options.dat
-RESTRAINT ARG=dist
+RESTRAINT ARG=dist AT=2.0 KAPPA=1.0
\endplumedfile
\page load Loading shared libraries
--
GitLab
From 8b984aef4a6984514d949a700803767a517d6009 Mon Sep 17 00:00:00 2001
From: Gareth Tribello <gareth.tribello@gmail.com>
Date: Sat, 27 Jul 2019 20:13:32 +0200
Subject: [PATCH 127/167] Small changes to examples in MolInfo so they run
---
src/setup/MolInfo.cpp | 8 ++++----
1 file changed, 4 insertions(+), 4 deletions(-)
diff --git a/src/setup/MolInfo.cpp b/src/setup/MolInfo.cpp
index bcc7ad1ef..1ad655d1e 100644
--- a/src/setup/MolInfo.cpp
+++ b/src/setup/MolInfo.cpp
@@ -168,10 +168,10 @@ The following example prints the distance corresponding to the hydrogen bonds
in a GC Watson-Crick pair.
\plumedfile
-MOLINFO STRUCTURE=reference.pdb
-hb1: DISTANCE ATOMS=@N2-1,@O2-14
-hb2: DISTANCE ATOMS=@N1-1,@N3-14
-hb3: DISTANCE ATOMS=@O6-1,@N4-14
+MOLINFO STRUCTURE=reference.pdb MOLTYPE=dna
+hb1: DISTANCE ATOMS=@N2-2,@O2-15
+hb2: DISTANCE ATOMS=@N1-2,@N3-15
+hb3: DISTANCE ATOMS=@O6-2,@N4-15
PRINT ARG=hb1,hb2,hb3
\endplumedfile
--
GitLab
From 9c40e412212734479c8cbd5102eaf1acc9ec627b Mon Sep 17 00:00:00 2001
From: Gareth Tribello <gareth.tribello@gmail.com>
Date: Sat, 27 Jul 2019 20:14:17 +0200
Subject: [PATCH 128/167] Small fixes to get example inputs in these files to
run
---
user-doc/Miscelaneous.md | 4 ++--
user-doc/tutorials/a-trieste-2.txt | 2 +-
2 files changed, 3 insertions(+), 3 deletions(-)
diff --git a/user-doc/Miscelaneous.md b/user-doc/Miscelaneous.md
index d6b5defa6..a1a452d41 100644
--- a/user-doc/Miscelaneous.md
+++ b/user-doc/Miscelaneous.md
@@ -573,12 +573,12 @@ METAD ...
PACE=100
SIGMA=@replicas:0.1,0.3
GRID_MIN=@replicas:0.0,-pi
- GRID_MAX=@replicas:2.0,+pi
+ GRID_MAX=@replicas:2.0,pi
...
# On replica 0, this means:
# METAD ARG=d HEIGHT=1.0 PACE=100 SIGMA=0.1 GRID_MIN=0.0 GRID_MAX=2.0
# On replica 1, this means:
-# METAD ARG=t HEIGHT=1.0 PACE=100 SIGMA=0.3 GRID_MIN=-pi GRID_MAX=+pi
+# METAD ARG=t HEIGHT=1.0 PACE=100 SIGMA=0.3 GRID_MIN=-pi GRID_MAX=pi
\endplumedfile
This would be a typical setup for a bias exchange simulation.
diff --git a/user-doc/tutorials/a-trieste-2.txt b/user-doc/tutorials/a-trieste-2.txt
index 367d085db..df1ee5715 100644
--- a/user-doc/tutorials/a-trieste-2.txt
+++ b/user-doc/tutorials/a-trieste-2.txt
@@ -405,7 +405,7 @@ reweighted histogram.
\plumedfile
UNITS NATURAL #Â This ensures that Boltzmann's constant is one
-data: READ FILE=mynormal VALUES=rand IGNORE_FORCES
+data: READ FILE=normal_data VALUES=rand IGNORE_FORCES
mm: RESTRAINT ARG=data AT=0.6 KAPPA=33.333
rw: REWEIGHT_BIAS TEMP=1
hh: HISTOGRAM ARG=data STRIDE=1 GRID_MIN=0 GRID_MAX=1.0 GRID_BIN=20 KERNEL=DISCRETE LOGWEIGHTS=rw
--
GitLab
From 30adc6815b735a25d5fe7f637e391bc195c67fd1 Mon Sep 17 00:00:00 2001
From: Gareth Tribello <gareth.tribello@gmail.com>
Date: Sat, 27 Jul 2019 20:14:47 +0200
Subject: [PATCH 129/167] Removed facility to deal with snip in
go-example-check as snip is no longer allowed in inputs
---
user-doc/go-example-check | 9 +++------
1 file changed, 3 insertions(+), 6 deletions(-)
diff --git a/user-doc/go-example-check b/user-doc/go-example-check
index f4d44a76f..c7149f417 100755
--- a/user-doc/go-example-check
+++ b/user-doc/go-example-check
@@ -93,13 +93,13 @@ rm -rf FOURIER_TRANSFORM.txt
# These are problems that Max and Carlo need to fix
rm -rf NOE.txt SAXS.txt RDC.txt LOCALENSEMBLE.txt EEFSOLV.txt EMMI.txt METAINFERENCE.txt/2.dat
# These are problems for Giovanni to fix
-rm -rf PIECEWISE.txt PUCKERING.txt/ MiscelaneousPP.md/19.dat
+rm -rf PIECEWISE.txt PUCKERING.txt/
# These are things for Omar to fix
rm -rf VES_OUTPUT_FES.txt/ VES_LINEAR_EXPANSION.txt/
# Not sure how to get this to work - won't compile on my laptop GAT
rm -rf DRR.txt
# Stuff in tutorials that doesn't quite work
-rm -f a-trieste-6.txt/1.dat a-trieste-6.txt/2.dat
+rm -f a-trieste-6.txt/1.dat a-trieste-6.txt/2.dat Miscellaneous/17.dat
rm -rf isdb-1.txt isdb-2.txt performance-optimization.txt
rm -rf ves-lugano2017-02-ves1.txt ves-lugano2017-03-ves2.txt ves-lugano2017-04-kinetics.txt
@@ -128,11 +128,10 @@ for dir in * ; do
fi
# Now running test with PLUMED
- nsnip=`grep snip $file | wc -l | awk '{print $1}'`
nload=`grep "LOAD" $file | wc -l | awk '{print $1}'`
# Want to get rid of these
ntarget=`grep "TARGET=" $file | wc -l | awk '{print $1}'`
- if [ $nsnip -eq 0 ] && [ $nload -eq 0 ] && [ $nfill -eq 0 ] ; then
+ if [ $nload -eq 0 ] && [ $nfill -eq 0 ] ; then
hasrep=0
settings=`grep "#SETTINGS" $file | wc -l | awk '{print $1}'`
if [ $settings -gt 0 ] ; then
@@ -154,8 +153,6 @@ for dir in * ; do
echo WARNING: FILE named $dir/$file tries to LOAD external functionality
elif [ $nfill -gt 0 ] ; then
echo ERROR: File named $dir/$file contains a FILL statement
- else
- echo ERROR: File named $dir/$file contains a snip
fi
done
cd ../
--
GitLab
From 7f4dcfadf210a1b66e967affc21e6287d4a290f4 Mon Sep 17 00:00:00 2001
From: Gareth Tribello <gareth.tribello@gmail.com>
Date: Sun, 28 Jul 2019 09:57:12 +0200
Subject: [PATCH 130/167] Fixed more mistakes in example inputs
---
user-doc/tutorials/a-trieste-5.txt | 6 +++---
user-doc/tutorials/aa-lugano-2.txt | 7 ++++---
user-doc/tutorials/aa-lugano-3.txt | 2 +-
3 files changed, 8 insertions(+), 7 deletions(-)
diff --git a/user-doc/tutorials/a-trieste-5.txt b/user-doc/tutorials/a-trieste-5.txt
index 6989f02dc..3f08f4684 100644
--- a/user-doc/tutorials/a-trieste-5.txt
+++ b/user-doc/tutorials/a-trieste-5.txt
@@ -139,12 +139,12 @@ METAD ...
PACE=100
SIGMA=@replicas:0.1,0.3
GRID_MIN=@replicas:0.0,-pi
- GRID_MAX=@replicas:2.0,+pi
+ GRID_MAX=@replicas:2.0,pi
...
# On replica 0, this means:
# METAD ARG=d HEIGHT=1.0 PACE=100 SIGMA=0.1 GRID_MIN=0.0 GRID_MAX=2.0
# On replica 1, this means:
-# METAD ARG=t HEIGHT=1.0 PACE=100 SIGMA=0.3 GRID_MIN=-pi GRID_MAX=+pi
+# METAD ARG=t HEIGHT=1.0 PACE=100 SIGMA=0.3 GRID_MIN=-pi GRID_MAX=pi
\endplumedfile
This would be a typical setup for a bias exchange simulation.
@@ -194,7 +194,7 @@ RESTRAINT ...
{3.0,4.0}
{5.0,6.0}
}
- KAPPA=1.0
+ KAPPA=1.0,1.0
...
\endplumedfile
diff --git a/user-doc/tutorials/aa-lugano-2.txt b/user-doc/tutorials/aa-lugano-2.txt
index 47931cc42..9235e1311 100644
--- a/user-doc/tutorials/aa-lugano-2.txt
+++ b/user-doc/tutorials/aa-lugano-2.txt
@@ -390,7 +390,8 @@ is presented in the following but the exercise is possible only if plumed is com
Here we use the "replica" syntax of plumed to write a single plumed input file for all the windows:
-\plumedfile
+\plumedincludefile
+# this is plumed.dat
# vim:ft=plumed
MOLINFO STRUCTURE=diala.pdb
phi: TORSION ATOMS=@phi-2
@@ -401,7 +402,7 @@ psi: TORSION ATOMS=@psi-2
# at fixed points along phi
#
restraint-phi: RESTRAINT ...
- ARG=chi KAPPA=250.0
+ ARG=phi KAPPA=250.0
AT=@replicas:{
-3.00 -2.75 -2.50 -2.25
-2.00 -1.75 -1.50 -1.25
@@ -412,7 +413,7 @@ restraint-phi: RESTRAINT ...
} ...
# monitor the two variables and the bias potential from the restraint
PRINT STRIDE=20 ARG=phi,psi,restraint-phi.bias FILE=COLVAR
-\endplumedfile
+\endplumedincludefile
The \@replicas syntax allow to define different values for a variable for the different replicas.
diff --git a/user-doc/tutorials/aa-lugano-3.txt b/user-doc/tutorials/aa-lugano-3.txt
index f36de0294..f8867c93e 100644
--- a/user-doc/tutorials/aa-lugano-3.txt
+++ b/user-doc/tutorials/aa-lugano-3.txt
@@ -354,7 +354,7 @@ If you want PLUMED to do the histograms for you, you can just add the following
lines that you learned in \ref lugano-2 to the plumed input file:
\plumedfile
-as: REWEIGHT_BIAS ARG=metad.bias
+as: REWEIGHT_BIAS ARG=__FILL__
hhphi: HISTOGRAM ARG=phi STRIDE=50 GRID_MIN=-pi GRID_MAX=pi GRID_BIN=600 BANDWIDTH=0.1 LOGWEIGHTS=as
hhpsi: HISTOGRAM ARG=psi STRIDE=50 GRID_MIN=-pi GRID_MAX=pi GRID_BIN=600 BANDWIDTH=0.1 LOGWEIGHTS=as
--
GitLab
From 0949528611ab898611f0042f50c516e14ec21258 Mon Sep 17 00:00:00 2001
From: Gareth Tribello <gareth.tribello@gmail.com>
Date: Sun, 28 Jul 2019 09:57:30 +0200
Subject: [PATCH 131/167] Example checking now runs when you build the manual
---
user-doc/Makefile | 2 +-
user-doc/go-example-check | 10 ++++++----
2 files changed, 7 insertions(+), 5 deletions(-)
diff --git a/user-doc/Makefile b/user-doc/Makefile
index 59a4868a2..9e869587a 100644
--- a/user-doc/Makefile
+++ b/user-doc/Makefile
@@ -18,7 +18,7 @@ all:
ifeq ($(make_doc),yes)
make_pdfdoc=$(make_pdfdoc) ./extract
# temporarily removed for travis to build:
- #./go-spelling
+ ./go-example-check
make_pdfdoc=$(make_pdfdoc) ./go-doxygen
cp *png html/
./report_errors
diff --git a/user-doc/go-example-check b/user-doc/go-example-check
index c7149f417..bd5232592 100755
--- a/user-doc/go-example-check
+++ b/user-doc/go-example-check
@@ -5,7 +5,7 @@ mkdir example-check
# This generates plumed.dat files for each of the documentation pages in the manual
for file in *PP.md automatic/*.txt ../CHANGES/*.md tutorials/*.txt tutorials/*.site tutorials/others/*.txt ; do
- echo Generating examples to check for file $file
+ # echo Generating examples to check for file $file
# Single replica examples
splits=`echo $file | sed -e 's/\// /g'`
nf=`echo $splits | awk '{print NF}'`
@@ -93,7 +93,7 @@ rm -rf FOURIER_TRANSFORM.txt
# These are problems that Max and Carlo need to fix
rm -rf NOE.txt SAXS.txt RDC.txt LOCALENSEMBLE.txt EEFSOLV.txt EMMI.txt METAINFERENCE.txt/2.dat
# These are problems for Giovanni to fix
-rm -rf PIECEWISE.txt PUCKERING.txt/
+rm -rf PIECEWISE.txt PUCKERING.txt/ CALIBER.txt/
# These are things for Omar to fix
rm -rf VES_OUTPUT_FES.txt/ VES_LINEAR_EXPANSION.txt/
# Not sure how to get this to work - won't compile on my laptop GAT
@@ -101,13 +101,13 @@ rm -rf DRR.txt
# Stuff in tutorials that doesn't quite work
rm -f a-trieste-6.txt/1.dat a-trieste-6.txt/2.dat Miscellaneous/17.dat
rm -rf isdb-1.txt isdb-2.txt performance-optimization.txt
-rm -rf ves-lugano2017-02-ves1.txt ves-lugano2017-03-ves2.txt ves-lugano2017-04-kinetics.txt
+rm -rf ves-lugano2017-01-metad.txt ves-lugano2017-02-ves1.txt ves-lugano2017-03-ves2.txt ves-lugano2017-04-kinetics.txt
# Now check that plumed can parse all the inputs in the manual
for dir in * ; do
cd $dir
for file in *.dat ; do
- echo Checking example named $dir/$file
+ # echo Checking example named $dir/$file
# This checks if we need a structure file for a MOLINFO command and gets one if it is required
molfile=`grep "MOLINFO" $file | wc -l | awk '{print $1}'`
nfill=`grep "__FILL__" $file | wc -l | awk '{print $1}'`
@@ -160,3 +160,5 @@ done
# Remove some crap that is created somewhere
cd ../
+
+exit 0
--
GitLab
From b68eff0e4847c560b1bd9dfa81ffe80831b4e38b Mon Sep 17 00:00:00 2001
From: Gareth Tribello <gareth.tribello@gmail.com>
Date: Sun, 28 Jul 2019 10:42:28 +0200
Subject: [PATCH 132/167] Functionality for checking plumed include files has
been done in a neater way
---
developer-doc/usingDoxygen.md | 16 +++++----------
src/generic/Group.cpp | 5 +++--
src/generic/Include.cpp | 25 +++++++++++++---------
user-doc/Doxyfile | 2 --
user-doc/Makefile | 2 +-
user-doc/Miscelaneous.md | 5 +++--
user-doc/go-example-check | 33 ++++++++----------------------
user-doc/go-spelling | 4 ++--
user-doc/tutorials/aa-lugano-2.txt | 5 +++--
9 files changed, 41 insertions(+), 56 deletions(-)
diff --git a/developer-doc/usingDoxygen.md b/developer-doc/usingDoxygen.md
index 7ef8e8e69..e0dda8b7d 100644
--- a/developer-doc/usingDoxygen.md
+++ b/developer-doc/usingDoxygen.md
@@ -466,20 +466,14 @@ DISTANCE ATOMS=1,2 LABEL=dist
INCLUDE FILE=toBeIncluded.inc
\ endplumedfile /*** But with no space between the \ and the endplumedfile
-\plumedincludefile
-# this is toBeIncluded.inc
+\plumedfile
+#SETTINGS FILENAME=toBeIncluded.inc
RESTRAINT ARG=dist AT=2.0 KAPPA=1.0
-\ endplumedincludefile /*** But with no space between the \ and the endplumedincludefile
-\endverbatim
-
-Please note that it is essential that you write:
-
-\verbatim
-# this is <filename>
+\ endplumedfile /*** But with no space between the \ and the endplumedincludefile
\endverbatim
-on the second line in the plumedincludefile environment as this is where the script that builds the user documentation gets the name of the included file
-from. Also notice that if, as in the example above, the included file is not (by itself) a valid plumed input it CANNOT be called *.dat as the script that
+By including the FILENAME attribute on the SETTINGS line you can set the name of the plumed input file that is generated when the input is tested.
+Also notice that if, as in the example above, the included file is not (by itself) a valid plumed input it CANNOT be called *.dat as the script that
checks the input will complain.
\subsection molfileeg Using MOLFILE in your example input files
diff --git a/src/generic/Group.cpp b/src/generic/Group.cpp
index 59b26c780..bdf44b223 100644
--- a/src/generic/Group.cpp
+++ b/src/generic/Group.cpp
@@ -79,11 +79,12 @@ PRINT ARG=c FILE=colvar
Groups can be conveniently stored in a separate file.
E.g. one could create a file named `groups.dat` which reads
-\plumedincludefile
+\plumedfile
+#SETTINGS FILENAME=groups.dat
# this is groups.dat
o: GROUP ATOMS=1,4,7,11,14
h: GROUP ATOMS=2,3,5,6,8,9,12,13
-\endplumedincludefile
+\endplumedfile
and then include it in the main 'plumed.dat' file
\plumedfile
INCLUDE FILE=groups.dat
diff --git a/src/generic/Include.cpp b/src/generic/Include.cpp
index 950d6ef7e..d146678a5 100644
--- a/src/generic/Include.cpp
+++ b/src/generic/Include.cpp
@@ -54,11 +54,12 @@ d: DISTANCE ATOMS=c1,c2
PRINT ARG=d
\endplumedfile
where the content of file pippo.dat is
-\plumedincludefile
+\plumedfile
+#SETTINGS FILENAME=pippo.dat
# this is pippo.dat
c1: COM ATOMS=1-100
c2: COM ATOMS=101-202
-\endplumedincludefile
+\endplumedfile
The files in this example are rather short, but imagine a case like this one:
\plumedfile
@@ -67,7 +68,8 @@ c: COORDINATION GROUPA=groupa GROUPB=groupb R_0=0.5
METAD ARG=c HEIGHT=0.2 PACE=100 SIGMA=0.2 BIASFACTOR=5
\endplumedfile
Here `groups.dat` could be huge file containing group definitions such as
-\plumedincludefile
+\plumedfile
+#SETTINGS FILENAME=groups.dat
# this is groups.dat
groupa: GROUP ...
ATOMS={
@@ -91,17 +93,18 @@ groupb: GROUP ...
121
}
...
-\endplumedincludefile
+\endplumedfile
So, included files are the best place where one can store long definitions.
Another case where INCLUDE is very useful is when running multi-replica simulations.
Here different replicas might have different input files, but perhaps a large part of the
input is shared. This part can be put in a common included file. For instance you could have
`common.dat`:
-\plumedincludefile
+\plumedfile
+#SETTINGS FILENAME=common.dat
# this is common.dat
t: TORSION ATOMS=1,2,3,4
-\endplumedincludefile
+\endplumedfile
Then `plumed.0.dat`:
\plumedfile
# this is plumed.0.dat
@@ -128,15 +131,17 @@ t: TORSION ATOMS=1,2,3,4
INCLUDE FILE=other.inc
\endplumedfile
Then `other.0.inc`:
-\plumedincludefile
+\plumedfile
+#SETTINGS FILENAME=other.0.inc
# this is other.0.inc
RESTRAINT ARG=t AT=1.0 KAPPA=10
-\endplumedincludefile
+\endplumedfile
And `other.1.inc`:
-\plumedincludefile
+\plumedfile
+#SETTINGS FILENAME=other.1.inc
# this is other.1.inc
RESTRAINT ARG=t AT=1.2 KAPPA=10
-\endplumedincludefile
+\endplumedfile
diff --git a/user-doc/Doxyfile b/user-doc/Doxyfile
index 571e3ad3b..26134d62f 100644
--- a/user-doc/Doxyfile
+++ b/user-doc/Doxyfile
@@ -238,8 +238,6 @@ ALIASES = \
"tarball{1}=\htmlonly<span style=\"background-color:yellow\">\endhtmlonly<a href=\"tutorial-resources/\1.tar.gz\" style=\"font-weight:bold\" style=\"color:green\" download=\"\1.tar.gz\"> TARBALL </a>\htmlonly</span>\endhtmlonly" \
"plumedfile=\verbatim BEGIN_PLUMED_FILE" \
"endplumedfile=\endverbatim" \
- "plumedincludefile=\verbatim BEGIN_PLUMED_FILE" \
- "endplumedincludefile=\endverbatim" \
"auxfile{1}=\verbatim" \
"endauxfile=\endverbatim" \
"plumednotmaintained=\warning This branch is not maintained. Users are invited to upgrade to a newer version"
diff --git a/user-doc/Makefile b/user-doc/Makefile
index 9e869587a..9e35d3c8e 100644
--- a/user-doc/Makefile
+++ b/user-doc/Makefile
@@ -17,7 +17,7 @@ else
all:
ifeq ($(make_doc),yes)
make_pdfdoc=$(make_pdfdoc) ./extract
- # temporarily removed for travis to build:
+ # check examples in input file:
./go-example-check
make_pdfdoc=$(make_pdfdoc) ./go-doxygen
cp *png html/
diff --git a/user-doc/Miscelaneous.md b/user-doc/Miscelaneous.md
index a1a452d41..01e9712f2 100644
--- a/user-doc/Miscelaneous.md
+++ b/user-doc/Miscelaneous.md
@@ -482,10 +482,11 @@ DISTANCE ATOMS=1,2 LABEL=dist
INCLUDE FILE=toBeIncluded.inc
\endplumedfile
plus a "toBeIncluded.inc" file
-\plumedincludefile
+\plumedfile
+#SETTINGS FILENAME=toBeIncluded.inc
# this is toBeIncluded.inc
RESTRAINT ARG=dist AT=2.0 KAPPA=1.0
-\endplumedincludefile
+\endplumedfile
However, when you do this it is important to recognize that \ref INCLUDE is a real directive that is only resolved
after all the \ref comments have been stripped and the \ref ContinuationLines have been unrolled. This means it
diff --git a/user-doc/go-example-check b/user-doc/go-example-check
index bd5232592..846bedfdf 100755
--- a/user-doc/go-example-check
+++ b/user-doc/go-example-check
@@ -5,7 +5,7 @@ mkdir example-check
# This generates plumed.dat files for each of the documentation pages in the manual
for file in *PP.md automatic/*.txt ../CHANGES/*.md tutorials/*.txt tutorials/*.site tutorials/others/*.txt ; do
- # echo Generating examples to check for file $file
+ #echo Generating examples to check for file $file
# Single replica examples
splits=`echo $file | sed -e 's/\// /g'`
nf=`echo $splits | awk '{print NF}'`
@@ -29,31 +29,16 @@ for file in *PP.md automatic/*.txt ../CHANGES/*.md tutorials/*.txt tutorials/*.s
wrongc=`grep "this is wrong" example-check/$fname/$i.dat | wc -l | awk '{print $1}'`
if [ $wrongc -gt 0 ] ; then
rm example-check/$fname/$i.dat
+ else
+ # This deals with include files
+ hasname=`grep "#SETTINGS" example-check/$fname/$i.dat | grep "FILENAME=" | wc -l | awk '{print $1}'`
+ if [ $hasname -gt 0 ] ; then
+ filename=`grep "#SETTINGS" example-check/$fname/$i.dat | awk '{for(i=1;i<=NF;++i){if(match($i,"FILENAME=")){print $i}}}' | sed -e 's/FILENAME=//'`
+ mv example-check/$fname/$i.dat example-check/$fname/$filename
+ fi
fi
sline=$eline
done
- # Check for plumed include files
- cat $file |
- awk 'BEGIN{inp=0;}{
- if( $1=="\\endplumedincludefile" ){ print ">>END OF EXAMPLE>>"; inp=0; }
- else if( $1=="\\plumedincludefile" ){ inp=1; }
- else if( inp==1 ){ print $0; }
- }' > example-check/$fname.inc
- ninc=`grep ">>END OF EXAMPLE>>" example-check/$fname.inc | wc -l | awk '{print $1}'`
- # And split the set of include files
- sline=0
- for ((i=1;i<=$ninc;++i)) ; do
- checks=`grep -A 1 "plumedincludefile" $file | head -n $((($i-1)*6+2)) | tail -n 1 | awk '{match($0,"# this is")}'`
- ifname=`grep -A 1 "plumedincludefile" $file | head -n $((($i-1)*6+2)) | tail -n 1 | awk '{if(match($0,"# this is")){ print $4; } else { print "ERROR";}}'`
- if [ $ifname == "ERROR" ] ; then
- echo ERROR in specification of include file for $file
- exit 1
- fi
- eline=`grep -n ">>END OF EXAMPLE>>" example-check/$fname.inc | head -n $i | tail -n 1 | awk '{print $1}' | sed -e 's/:>>END//g'`
- head -n $(($eline-1)) example-check/$fname.inc | tail -n $(($eline-1-$sline)) > example-check/$fname/$ifname
- sline=$eline
- done
- rm example-check/$fname.inc
# Check for auxiliary files
cat $file |
awk 'BEGIN{inp=0;}{
@@ -145,7 +130,7 @@ for dir in * ; do
fi
nerr=`grep "PLUMED error" check.log | wc -l | awk '{print $1}'`
if [ $nerr -gt 0 ] ; then
- echo Found mistakes for examples $file
+ echo Found mistakes for examples in $dir example $file
cat check.log
exit 1
fi
diff --git a/user-doc/go-spelling b/user-doc/go-spelling
index 6b9ced05d..e01ae4b2f 100755
--- a/user-doc/go-spelling
+++ b/user-doc/go-spelling
@@ -29,8 +29,8 @@ for file in *PP.md automatic/*.txt ../CHANGES/*.md tutorials/*.txt tutorials/*.s
# This is some stuff to get rid of stuff that trips up the spell checker: the equations and the plumed examples
cat $file | grep -v "\\image" | grep -v "anchor" | sed -e 's/psi-1//' | sed -e 's/-#//' | sed -e 's/@//' | sed -e 's/&//' | sed -e 's/\vdots//' |
awk 'BEGIN{inp=0}{
- if($1=="\\endplumedfile" || $1=="\\f]" || $1=="\\f}" || $1=="\\endauxfile" || $1=="\\endplumedincludefile" || $1=="\\endverbatim" || $1=="\\endcode"){inp=0;}
- else if($1=="\\plumedfile" || $1=="\\f[" || $1=="\\f{eqnarray*}{" || match($1,"\\auxfile") || $1=="\\plumedincludefile" || $1=="\\verbatim" || index($1,"\\code{")!=0 ){inp=1;}
+ if($1=="\\endplumedfile" || $1=="\\f]" || $1=="\\f}" || $1=="\\endauxfile" || $1=="\\endverbatim" || $1=="\\endcode"){inp=0;}
+ else if($1=="\\plumedfile" || $1=="\\f[" || $1=="\\f{eqnarray*}{" || match($1,"\\auxfile") || $1=="\\verbatim" || index($1,"\\code{")!=0 ){inp=1;}
else if(inp==0){
skip=0;
for(i=1;i<=NF;++i){
diff --git a/user-doc/tutorials/aa-lugano-2.txt b/user-doc/tutorials/aa-lugano-2.txt
index 9235e1311..4c92988a1 100644
--- a/user-doc/tutorials/aa-lugano-2.txt
+++ b/user-doc/tutorials/aa-lugano-2.txt
@@ -390,7 +390,8 @@ is presented in the following but the exercise is possible only if plumed is com
Here we use the "replica" syntax of plumed to write a single plumed input file for all the windows:
-\plumedincludefile
+\plumedfile
+#SETTINGS FILENAME=plumed.dat
# this is plumed.dat
# vim:ft=plumed
MOLINFO STRUCTURE=diala.pdb
@@ -413,7 +414,7 @@ restraint-phi: RESTRAINT ...
} ...
# monitor the two variables and the bias potential from the restraint
PRINT STRIDE=20 ARG=phi,psi,restraint-phi.bias FILE=COLVAR
-\endplumedincludefile
+\endplumedfile
The \@replicas syntax allow to define different values for a variable for the different replicas.
--
GitLab
From e9fb3d251011103ac4910dd0aa2e78007aed5166 Mon Sep 17 00:00:00 2001
From: carlocamilloni <carlo.camilloni@gmail.com>
Date: Sun, 28 Jul 2019 14:46:58 +0200
Subject: [PATCH 133/167] PIV: cleaned warnings
---
src/piv/PIV.cpp | 43 ++++++++++++++++---------------------------
1 file changed, 16 insertions(+), 27 deletions(-)
diff --git a/src/piv/PIV.cpp b/src/piv/PIV.cpp
index 87054d75c..c53cbbc99 100644
--- a/src/piv/PIV.cpp
+++ b/src/piv/PIV.cpp
@@ -20,7 +20,6 @@ along with plumed. If not, see <http://www.gnu.org/licenses/>.
#include "core/ActionWithVirtualAtom.h"
#include "tools/NeighborList.h"
#include "tools/SwitchingFunction.h"
-//#include "tools/Tools.h"
#include "tools/PDB.h"
#include "tools/Pbc.h"
#include "tools/Stopwatch.h"
@@ -187,14 +186,11 @@ class PIV : public Colvar
private:
bool pbc, serial, timer;
ForwardDecl<Stopwatch> stopwatch_fwd;
- /// The stopwatch that times the different parts of the calculation
Stopwatch& stopwatch=*stopwatch_fwd;
int updatePIV;
unsigned Nprec,Natm,Nlist,NLsize;
- // Fvol: volume scaling factor for distances
double Fvol,Vol0,m_PIVdistance;
std::string ref_file;
- // std:: vector<string> atype;
NeighborList *nlall;
std::vector<SwitchingFunction> sfs;
std::vector<std:: vector<double> > rPIV;
@@ -204,12 +200,11 @@ private:
std::vector<bool> dosort;
std::vector<Vector> compos;
std::vector<string> sw;
- //std::vector<std:: vector<unsigned> > com2atoms;
std::vector<NeighborList *> nl;
std::vector<NeighborList *> nlcom;
std::vector<Vector> m_deriv;
Tensor m_virial;
- bool Svol,Sfac,cross,direct,doneigh,test,CompDer,com;
+ bool Svol,cross,direct,doneigh,test,CompDer,com;
public:
static void registerKeywords( Keywords& keys );
PIV(const ActionOptions&);
@@ -253,36 +248,34 @@ void PIV::registerKeywords( Keywords& keys )
PIV::PIV(const ActionOptions&ao):
PLUMED_COLVAR_INIT(ao),
pbc(true),
- timer(false),
serial(false),
+ timer(false),
updatePIV(1),
- Svol(false),
- Sfac(false),
- cross(true),
- direct(true),
- doneigh(false),
- CompDer(false),
- com(false),
- test(false),
Nprec(1000),
Natm(1),
- NLsize(1),
Nlist(1),
+ NLsize(1),
Fvol(1.),
Vol0(0.),
m_PIVdistance(0.),
- m_deriv(std:: vector<Vector>(1)),
- nl(std:: vector<NeighborList *>(Nlist)),
rPIV(std:: vector<std:: vector<double> >(Nlist)),
scaling(std:: vector<double>(Nlist)),
r00(std:: vector<double>(Nlist)),
- sw(std:: vector<string>(Nlist)),
nl_skin(std:: vector<double>(Nlist)),
fmass(std:: vector<double>(Nlist)),
dosort(std:: vector<bool>(Nlist)),
+ compos(std:: vector<Vector>(NLsize)),
+ sw(std:: vector<string>(Nlist)),
+ nl(std:: vector<NeighborList *>(Nlist)),
nlcom(std:: vector<NeighborList *>(NLsize)),
- compos(std:: vector<Vector>(NLsize))
-//com2atoms(std:: vector<std:: vector<unsigned> >(Nlist))
+ m_deriv(std:: vector<Vector>(1)),
+ Svol(false),
+ cross(true),
+ direct(true),
+ doneigh(false),
+ test(false),
+ CompDer(false),
+ com(false)
{
log << "Starting PIV Constructor\n";
@@ -306,7 +299,6 @@ PIV::PIV(const ActionOptions&ao):
log << "Serial PIV construction\n";
} else {
log << "Parallel PIV construction\n";
- unsigned rank=comm.Get_rank();
}
// Derivatives
@@ -382,7 +374,6 @@ PIV::PIV(const ActionOptions&ao):
NLsize=mypdb.getAtomNumbers().size();
// In the following P stands for Point (either an Atom or a COM)
unsigned resnum=0;
- unsigned Pnum=0;
// Presind (array size: number of residues) contains the contains the residue number
// this is because the residue numbers may not alwyas be ordered from 1 to resnum
std:: vector<unsigned> Presind;
@@ -560,8 +551,6 @@ PIV::PIV(const ActionOptions&ao):
}
// Calculate COM masses once and for all from lists
if(com) {
- unsigned count=0;
- //log << "Computing COM masses \n";
for(unsigned j=0; j<compos.size(); j++) {
double commass=0.;
for(unsigned i=0; i<nlcom[j]->getFullAtomList().size(); i++) {
@@ -627,7 +616,7 @@ PIV::PIV(const ActionOptions&ao):
double r0;
vector<string> data=Tools::getWords(sw[j]);
data.erase(data.begin());
- bool tmp=Tools::parse(data,"R_0",r0);
+ Tools::parse(data,"R_0",r0);
std::string old_r0; Tools::convert(r0,old_r0);
r0*=Fvol;
std::string new_r0; Tools::convert(r0,new_r0);
@@ -773,7 +762,7 @@ void PIV::calculate()
double r0;
vector<string> data=Tools::getWords(sw[j]);
data.erase(data.begin());
- bool tmp=Tools::parse(data,"R_0",r0);
+ Tools::parse(data,"R_0",r0);
std::string old_r0; Tools::convert(r0,old_r0);
r0*=Fvol;
std::string new_r0; Tools::convert(r0,new_r0);
--
GitLab
From 027c26f7e1f7ca96cc8484b27238a6d8d093b388 Mon Sep 17 00:00:00 2001
From: carlocamilloni <carlo.camilloni@gmail.com>
Date: Sun, 28 Jul 2019 14:57:03 +0200
Subject: [PATCH 134/167] PIV: doc
---
user-doc/PIVMOD.md | 6 +++---
1 file changed, 3 insertions(+), 3 deletions(-)
diff --git a/user-doc/PIVMOD.md b/user-doc/PIVMOD.md
index 6ec666f58..2a7798577 100644
--- a/user-doc/PIVMOD.md
+++ b/user-doc/PIVMOD.md
@@ -1,9 +1,9 @@
\page PIVMOD PIV collective variable
<!--
-description: To be completed
-authors: To be completed
-reference: To be completed
+description: Permutation invariant collective variable (PIV)
+authors: S. Pipolo, F. Pietrucci
+reference: \cite gallet2013structural \cite pipolo2017navigating
-->
## Overview
--
GitLab
From d052aa0a7d35ff6b09f30aca0270d54206241607 Mon Sep 17 00:00:00 2001
From: Gareth Tribello <gareth.tribello@gmail.com>
Date: Sun, 28 Jul 2019 16:11:24 +0200
Subject: [PATCH 135/167] Made it so that example checking script can now deal
with MOLINFO commands
---
developer-doc/usingDoxygen.md | 20 +++++++++++++++++-
src/colvar/EEFSolv.cpp | 1 +
src/colvar/ERMSD.cpp | 1 +
src/colvar/Puckering.cpp | 1 +
src/colvar/Torsion.cpp | 1 +
src/generic/DumpAtoms.cpp | 1 +
src/generic/WholeMolecules.cpp | 1 +
src/isdb/Jcoupling.cpp | 2 +-
src/multicolvar/AlphaBeta.cpp | 1 +
src/multicolvar/DihedralCorrelation.cpp | 1 +
src/multicolvar/Torsions.cpp | 1 +
src/pamm/PAMM.cpp | 1 +
src/secondarystructure/AlphaRMSD.cpp | 2 ++
src/secondarystructure/AntibetaRMSD.cpp | 2 ++
src/secondarystructure/ParabetaRMSD.cpp | 2 ++
src/setup/MolInfo.cpp | 3 +++
user-doc/Miscelaneous.md | 2 ++
user-doc/go-example-check | 21 +++++++------------
user-doc/tutorials/a-trieste-3.txt | 4 ++++
user-doc/tutorials/a-trieste-6.txt | 1 +
user-doc/tutorials/aa-lugano-2.txt | 7 ++++++-
user-doc/tutorials/aa-lugano-6d.txt | 1 +
user-doc/tutorials/marvel-1.txt | 4 ++++
user-doc/tutorials/munster.txt | 1 +
.../tutorials/performance-optimization.txt | 5 +++++
25 files changed, 71 insertions(+), 16 deletions(-)
diff --git a/developer-doc/usingDoxygen.md b/developer-doc/usingDoxygen.md
index e0dda8b7d..ea4dd5352 100644
--- a/developer-doc/usingDoxygen.md
+++ b/developer-doc/usingDoxygen.md
@@ -478,7 +478,25 @@ checks the input will complain.
\subsection molfileeg Using MOLFILE in your example input files
-To be written
+If you use have used a \ref MOLINFO command in the example input that you specified as has been done here:
+
+<pre class="fragment">
+<a href="./_m_o_l_i_n_f_o.html" style="color:green">MOLINFO</a> STRUCTURE=helix.pdb
+<a href="./_w_h_o_l_e_m_o_l_e_c_u_l_e_s.html" style="color:green">WHOLEMOLECULES</a> ENTITY0=1-100
+alpha: <a href="./_a_l_p_h_a_r_m_s_d.html" style="color:green">ALPHARMSD</a> RESIDUES=all TYPE=OPTIMAL R_0=0.1
+</pre>
+
+Then you must provide information on the location from whence PLUMED can the reference input so that the example checking script can copy the input
+for the MOLINFO. The above input would thus be included in the manual as shown below:
+
+\verbatim
+\plumedfile
+#SETTINGS MOLFILE=regtest/basic/rt32/helix.pdb
+MOLINFO STRUCTURE=helix.pdb
+WHOLEMOLECULES ENTITY0=1-100
+alpha: ALPHARMSD RESIDUES=all TYPE=OPTIMAL R_0=0.1
+\ endplumedfile /*** But with no space between the \ and the endplumedfile
+\endverbatim
\section tutorials Writing how-to instructions
diff --git a/src/colvar/EEFSolv.cpp b/src/colvar/EEFSolv.cpp
index c5fd6dbc7..58d2ca69a 100644
--- a/src/colvar/EEFSolv.cpp
+++ b/src/colvar/EEFSolv.cpp
@@ -59,6 +59,7 @@ The output from this collective variable, the free energy of solvation, can be u
\par Examples
\plumedfile
+#SETTINGS MOLFILE=regtest/basic/rt32/helix.pdb
MOLINFO MOLTYPE=protein STRUCTURE=peptide.pdb
WHOLEMOLECULES ENTITY0=1-111
diff --git a/src/colvar/ERMSD.cpp b/src/colvar/ERMSD.cpp
index 42f03a402..ad0e175d6 100644
--- a/src/colvar/ERMSD.cpp
+++ b/src/colvar/ERMSD.cpp
@@ -94,6 +94,7 @@ Calculate the eRMSD from reference structure reference.pdb using the default cut
considering residues 1,2,3,4,5,6.
\plumedfile
+#SETTINGS MOLFILE=regtest/basic/rt-ermsd/ref.pdb
MOLINFO STRUCTURE=reference.pdb
eRMSD1: ERMSD REFERENCE=reference.pdb ATOMS=@lcs-1,@lcs-2,@lcs-3,@lcs-4,@lcs-5,@lcs-6
\endplumedfile
diff --git a/src/colvar/Puckering.cpp b/src/colvar/Puckering.cpp
index 62b315835..a68bd2525 100644
--- a/src/colvar/Puckering.cpp
+++ b/src/colvar/Puckering.cpp
@@ -65,6 +65,7 @@ namespace colvar {
This input tells plumed to print the puckering phase angle of the 3rd nucleotide of a RNA molecule on file COLVAR.
\plumedfile
+ #SETTINGS MOLFILE=regtest/basic/rt65/AA.pdb
MOLINFO STRUCTURE=rna.pdb MOLTYPE=rna
PUCKERING ATOMS=@sugar-3 LABEL=puck
PRINT ARG=puck.phs FILE=COLVAR
diff --git a/src/colvar/Torsion.cpp b/src/colvar/Torsion.cpp
index 9c0c0ddbe..7d0954e43 100644
--- a/src/colvar/Torsion.cpp
+++ b/src/colvar/Torsion.cpp
@@ -55,6 +55,7 @@ by using TORSION in combination with the \ref MOLINFO command. This can be done
syntax.
\plumedfile
+#SETTINGS MOLFILE=regtest/basic/rt32/helix.pdb
MOLINFO MOLTYPE=protein STRUCTURE=myprotein.pdb
t1: TORSION ATOMS=@phi-3
t2: TORSION ATOMS=@psi-4
diff --git a/src/generic/DumpAtoms.cpp b/src/generic/DumpAtoms.cpp
index 0a08259ca..6bad49b33 100644
--- a/src/generic/DumpAtoms.cpp
+++ b/src/generic/DumpAtoms.cpp
@@ -88,6 +88,7 @@ action. However, this latter choice will affect all your input and output.
The following input is very similar but dumps a .gro (gromacs) file,
which also contains atom and residue names.
\plumedfile
+#SETTINGS MOLFILE=regtest/basic/rt32/helix.pdb
# this is required to have proper atom names:
MOLINFO STRUCTURE=reference.pdb
# if omitted, atoms will have "X" name...
diff --git a/src/generic/WholeMolecules.cpp b/src/generic/WholeMolecules.cpp
index 1ead3d791..33843bd73 100644
--- a/src/generic/WholeMolecules.cpp
+++ b/src/generic/WholeMolecules.cpp
@@ -91,6 +91,7 @@ This command instructs plumed to reconstruct the chain of backbone atoms in a
protein
\plumedfile
+#SETTINGS MOLFILE=regtest/basic/rt32/helix.pdb
MOLINFO STRUCTURE=helix.pdb
WHOLEMOLECULES RESIDUES=all MOLTYPE=protein
\endplumedfile
diff --git a/src/isdb/Jcoupling.cpp b/src/isdb/Jcoupling.cpp
index 46a02f155..48e3f8d98 100644
--- a/src/isdb/Jcoupling.cpp
+++ b/src/isdb/Jcoupling.cpp
@@ -64,7 +64,7 @@ dihedral \f$\psi\f$ angles in the peptide backbone. We also add the experimental
the correlation and other measures and finally print the results.
\plumedfile
-
+#SETTINGS MOLFILE=regtest/basic/rt32/helix.pdb
MOLINFO MOLTYPE=protein STRUCTURE=peptide.pdb
WHOLEMOLECULES ENTITY0=1-111
diff --git a/src/multicolvar/AlphaBeta.cpp b/src/multicolvar/AlphaBeta.cpp
index 75006b4f8..c8056eebf 100644
--- a/src/multicolvar/AlphaBeta.cpp
+++ b/src/multicolvar/AlphaBeta.cpp
@@ -76,6 +76,7 @@ can avoid this by using the \ref MOLINFO command. PLUMED uses the pdb file that
about the topology of the protein molecule. This means that you can specify torsion angles using the following syntax:
\plumedfile
+#SETTINGS MOLFILE=regtest/basic/rt32/helix.pdb
MOLINFO MOLTYPE=protein STRUCTURE=myprotein.pdb
ALPHABETA ...
ATOMS1=@phi-3 REFERENCE=3.14
diff --git a/src/multicolvar/DihedralCorrelation.cpp b/src/multicolvar/DihedralCorrelation.cpp
index 4460d2491..e4d48273b 100644
--- a/src/multicolvar/DihedralCorrelation.cpp
+++ b/src/multicolvar/DihedralCorrelation.cpp
@@ -66,6 +66,7 @@ can avoid this by using the \ref MOLINFO command. PLUMED uses the pdb file that
about the topology of the protein molecule. This means that you can specify torsion angles using the following syntax:
\plumedfile
+#SETTINGS MOLFILE=regtest/basic/rt32/helix.pdb
MOLINFO MOLTYPE=protein STRUCTURE=myprotein.pdb
dih: DIHCOR ...
ATOMS1=@phi-3,@psi-3
diff --git a/src/multicolvar/Torsions.cpp b/src/multicolvar/Torsions.cpp
index 13889c1a1..14f377543 100644
--- a/src/multicolvar/Torsions.cpp
+++ b/src/multicolvar/Torsions.cpp
@@ -56,6 +56,7 @@ can avoid this by using the \ref MOLINFO command. PLUMED uses the pdb file that
about the topology of the protein molecule. This means that you can specify torsion angles using the following syntax:
\plumedfile
+#SETTINGS MOLFILE=regtest/basic/rt32/helix.pdb
MOLINFO MOLTYPE=protein STRUCTURE=myprotein.pdb
TORSIONS ...
ATOMS1=@phi-3
diff --git a/src/pamm/PAMM.cpp b/src/pamm/PAMM.cpp
index 7e847bc5f..259f5d543 100644
--- a/src/pamm/PAMM.cpp
+++ b/src/pamm/PAMM.cpp
@@ -60,6 +60,7 @@ looking through the example given below.
In this example I will explain in detail what the following input is computing:
\plumedfile
+#SETTINGS MOLFILE=regtest/basic/rt32/helix.pdb
MOLINFO MOLTYPE=protein STRUCTURE=M1d.pdb
psi: TORSIONS ATOMS1=@psi-2 ATOMS2=@psi-3 ATOMS3=@psi-4
phi: TORSIONS ATOMS1=@phi-2 ATOMS2=@phi-3 ATOMS3=@phi-4
diff --git a/src/secondarystructure/AlphaRMSD.cpp b/src/secondarystructure/AlphaRMSD.cpp
index af672a28d..b0c2e2b2b 100644
--- a/src/secondarystructure/AlphaRMSD.cpp
+++ b/src/secondarystructure/AlphaRMSD.cpp
@@ -68,6 +68,7 @@ The following input calculates the number of six residue segments of
protein that are in an alpha helical configuration.
\plumedfile
+#SETTINGS MOLFILE=regtest/basic/rt32/helix.pdb
MOLINFO STRUCTURE=helix.pdb
alpha: ALPHARMSD RESIDUES=all
\endplumedfile
@@ -75,6 +76,7 @@ alpha: ALPHARMSD RESIDUES=all
Here the same is done use RMSD instead of DRMSD
\plumedfile
+#SETTINGS MOLFILE=regtest/basic/rt32/helix.pdb
MOLINFO STRUCTURE=helix.pdb
WHOLEMOLECULES ENTITY0=1-100
alpha: ALPHARMSD RESIDUES=all TYPE=OPTIMAL R_0=0.1
diff --git a/src/secondarystructure/AntibetaRMSD.cpp b/src/secondarystructure/AntibetaRMSD.cpp
index 814ca6a98..0bd676124 100644
--- a/src/secondarystructure/AntibetaRMSD.cpp
+++ b/src/secondarystructure/AntibetaRMSD.cpp
@@ -70,6 +70,7 @@ The following input calculates the number of six residue segments of
protein that are in an antiparallel beta sheet configuration.
\plumedfile
+#SETTINGS MOLFILE=regtest/basic/rt32/helix.pdb
MOLINFO STRUCTURE=beta.pdb
ab: ANTIBETARMSD RESIDUES=all STRANDS_CUTOFF=1
\endplumedfile
@@ -77,6 +78,7 @@ ab: ANTIBETARMSD RESIDUES=all STRANDS_CUTOFF=1
Here the same is done use RMSD instead of DRMSD
\plumedfile
+#SETTINGS MOLFILE=regtest/basic/rt32/helix.pdb
MOLINFO STRUCTURE=helix.pdb
WHOLEMOLECULES ENTITY0=1-100
hh: ANTIBETARMSD RESIDUES=all TYPE=OPTIMAL R_0=0.1 STRANDS_CUTOFF=1
diff --git a/src/secondarystructure/ParabetaRMSD.cpp b/src/secondarystructure/ParabetaRMSD.cpp
index a781278e9..c93237eb7 100644
--- a/src/secondarystructure/ParabetaRMSD.cpp
+++ b/src/secondarystructure/ParabetaRMSD.cpp
@@ -70,6 +70,7 @@ The following input calculates the number of six residue segments of
protein that are in an parallel beta sheet configuration.
\plumedfile
+#SETTINGS MOLFILE=regtest/basic/rt32/helix.pdb
MOLINFO STRUCTURE=beta.pdb
pb: PARABETARMSD RESIDUES=all STRANDS_CUTOFF=1
\endplumedfile
@@ -77,6 +78,7 @@ pb: PARABETARMSD RESIDUES=all STRANDS_CUTOFF=1
Here the same is done use RMSD instead of DRMSD
\plumedfile
+#SETTINGS MOLFILE=regtest/basic/rt32/helix.pdb
MOLINFO STRUCTURE=helix.pdb
WHOLEMOLECULES ENTITY0=1-100
hh: PARABETARMSD RESIDUES=all TYPE=OPTIMAL R_0=0.1 STRANDS_CUTOFF=1
diff --git a/src/setup/MolInfo.cpp b/src/setup/MolInfo.cpp
index 1ad655d1e..8189a9d45 100644
--- a/src/setup/MolInfo.cpp
+++ b/src/setup/MolInfo.cpp
@@ -160,6 +160,7 @@ In the following example the MOLINFO command is used to provide the information
are in the backbone of a protein to the ALPHARMSD CV.
\plumedfile
+#SETTINGS MOLFILE=regtest/basic/rt32/helix.pdb
MOLINFO STRUCTURE=reference.pdb
ALPHARMSD RESIDUES=all TYPE=DRMSD LESS_THAN={RATIONAL R_0=0.08 NN=8 MM=12} LABEL=a
\endplumedfile
@@ -168,6 +169,7 @@ The following example prints the distance corresponding to the hydrogen bonds
in a GC Watson-Crick pair.
\plumedfile
+#SETTINGS MOLFILE=regtest/basic/rt-ermsd/ref.pdb
MOLINFO STRUCTURE=reference.pdb MOLTYPE=dna
hb1: DISTANCE ATOMS=@N2-2,@O2-15
hb2: DISTANCE ATOMS=@N1-2,@N3-15
@@ -178,6 +180,7 @@ PRINT ARG=hb1,hb2,hb3
This example use MOLINFO to calculate torsion angles
\plumedfile
+#SETTINGS MOLFILE=regtest/basic/rt32/helix.pdb
MOLINFO MOLTYPE=protein STRUCTURE=myprotein.pdb
t1: TORSION ATOMS=@phi-3
t2: TORSION ATOMS=@psi-4
diff --git a/user-doc/Miscelaneous.md b/user-doc/Miscelaneous.md
index 01e9712f2..a743ae6a7 100644
--- a/user-doc/Miscelaneous.md
+++ b/user-doc/Miscelaneous.md
@@ -643,6 +643,7 @@ You might have noticed that from time to time constants are specified using stri
An example is the following
\plumedfile
+#SETTINGS MOLFILE=regtest/basic/rt65/AA.pdb
MOLINFO STRUCTURE=AA.pdb MOLTYPE=rna
e1: TORSION ATOMS=@epsilon-1
t: METAD ARG=e1 SIGMA=0.15 PACE=10 HEIGHT=2 GRID_MIN=-pi GRID_MAX=pi GRID_BIN=200
@@ -654,6 +655,7 @@ as `0.5pi` and `-pi`. However, as of version 2.4, we use the Lepton library in o
that we read. This means that you can also employ more complicated expressions such as `1+2` or `exp(10)`:
\plumedfile
+#SETTINGS MOLFILE=regtest/basic/rt65/AA.pdb
MOLINFO STRUCTURE=AA.pdb MOLTYPE=rna
e1: TORSION ATOMS=@epsilon-1
RESTRAINT ARG=e1 AT=1+0.5
diff --git a/user-doc/go-example-check b/user-doc/go-example-check
index 846bedfdf..462cb8501 100755
--- a/user-doc/go-example-check
+++ b/user-doc/go-example-check
@@ -5,7 +5,7 @@ mkdir example-check
# This generates plumed.dat files for each of the documentation pages in the manual
for file in *PP.md automatic/*.txt ../CHANGES/*.md tutorials/*.txt tutorials/*.site tutorials/others/*.txt ; do
- #echo Generating examples to check for file $file
+ # echo Generating examples to check for file $file
# Single replica examples
splits=`echo $file | sed -e 's/\// /g'`
nf=`echo $splits | awk '{print NF}'`
@@ -97,19 +97,14 @@ for dir in * ; do
molfile=`grep "MOLINFO" $file | wc -l | awk '{print $1}'`
nfill=`grep "__FILL__" $file | wc -l | awk '{print $1}'`
if [ $molfile -gt 0 ] && [ $nfill -eq 0 ] ; then
- hasermds=`grep "ERMSD" $file | wc -l | awk '{print $1}'`
- isdna=`grep "MOLTYPE=dna" $file | wc -l | awk '{print $1}'`
- isrna=`grep "MOLTYPE=rna" $file | wc -l | awk '{print $1}'`
- inpf=`grep "STRUCTURE=" $file | awk '{for(i=1;i<=NF;++i){ if($i ~ /STRUCTURE=/){ print $i; }}}' | sed -e 's/STRUCTURE=//'`
- if [ $hasermds -gt 0 ] ; then
- cp ../../../regtest/basic/rt-ermsd/ref.pdb $inpf
- elif [ $isdna -gt 0 ] ; then
- cp ../../../regtest/basic/rt-ermsd/ref.pdb $inpf
- elif [ $isrna -gt 0 ] ; then
- cp ../../../regtest/basic/rt65/AA.pdb $inpf
- else
- cp ../../../regtest/basic/rt32/helix.pdb $inpf
+ hasmol=`grep "#SETTINGS" $file | grep "MOLFILE=" | wc -l | awk '{print $1}'`
+ if [ $hasmol -eq 0 ] ; then
+ echo For example $file in $dir you need to include a MOLFILE= keyword in the SETTINGS line
+ exit 1
fi
+ molname=`grep "#SETTINGS" $file | awk '{for(i=1;i<=NF;++i){if(match($i,"MOLFILE=")){print $i}}}' | sed -e 's/MOLFILE=//'`
+ inpf=`grep "STRUCTURE=" $file | awk '{for(i=1;i<=NF;++i){ if($i ~ /STRUCTURE=/){ print $i; }}}' | sed -e 's/STRUCTURE=//'`
+ cp ../../../$molname $inpf
fi
# Now running test with PLUMED
diff --git a/user-doc/tutorials/a-trieste-3.txt b/user-doc/tutorials/a-trieste-3.txt
index dac69051b..816db7a03 100644
--- a/user-doc/tutorials/a-trieste-3.txt
+++ b/user-doc/tutorials/a-trieste-3.txt
@@ -384,6 +384,7 @@ gnuplot and add a bias using an analytical function of a collective variable wit
As a first test lets run an MD and generate on-the-fly the free energy as a function of the phi and psi collective variables separately.
\plumedfile
+#SETTINGS MOLFILE=user-doc/tutorials/trieste-3/aladip/aladip.pdb
# vim:ft=plumed
MOLINFO STRUCTURE=aladip.pdb
phi: TORSION ATOMS=@phi-2
@@ -417,6 +418,7 @@ The function and the resulting parameters can be used to run a new biased simula
\section trieste-3-ex-7 Exercise 7: First biased run with Alanine dipeptide
\plumedfile
+#SETTINGS MOLFILE=user-doc/tutorials/trieste-3/aladip/aladip.pdb
# vim:ft=plumed
MOLINFO STRUCTURE=aladip.pdb
@@ -448,6 +450,7 @@ We can now run a third simulation where both regions are biased.
\section trieste-3-ex-8 Exercise 8: Second biased run with Alanine dipeptide
\plumedfile
+#SETTINGS MOLFILE=user-doc/tutorials/trieste-3/aladip/aladip.pdb
# vim:ft=plumed
MOLINFO STRUCTURE=aladip.pdb
@@ -473,6 +476,7 @@ With this third simulation it should be possible to visit both regions as a func
and obtain a better free energy estimate along phi.
\plumedfile
+#SETTINGS MOLFILE=user-doc/tutorials/trieste-3/aladip/aladip.pdb
# vim:ft=plumed
MOLINFO STRUCTURE=aladip.pdb
diff --git a/user-doc/tutorials/a-trieste-6.txt b/user-doc/tutorials/a-trieste-6.txt
index 2ef9d4dd7..513b25a51 100644
--- a/user-doc/tutorials/a-trieste-6.txt
+++ b/user-doc/tutorials/a-trieste-6.txt
@@ -195,6 +195,7 @@ The users should select two of them for the \ref METAD simulation. Once you are
to evaluate the free-energy difference between folded and unfolded state as a function of multiple collective variables.
\plumedfile
+#SETTINGS MOLFILE=regtest/basic/rt32/helix.pdb
#this allows you to use short-cut for dihedral angles
MOLINFO STRUCTURE=GB1_native.pdb
diff --git a/user-doc/tutorials/aa-lugano-2.txt b/user-doc/tutorials/aa-lugano-2.txt
index 4c92988a1..28438c3b5 100644
--- a/user-doc/tutorials/aa-lugano-2.txt
+++ b/user-doc/tutorials/aa-lugano-2.txt
@@ -121,6 +121,7 @@ As a first test lets run an MD and generate on-the-fly the free energy as a func
This is an example input file to calculate the phi and psi angles on the fly and accumulate two 1D histograms from which calculating the free energy.
\plumedfile
+#SETTINGS MOLFILE=user-doc/tutorials/lugano-2/diala.pdb
# vim:ft=plumed
MOLINFO STRUCTURE=diala.pdb
phi: TORSION ATOMS=@phi-2
@@ -178,6 +179,7 @@ The function and the resulting parameters can be used to run a new biased simula
To the above file we add a few lines to define using \ref CUSTOM a function of the angle phi.
\plumedfile
+#SETTINGS MOLFILE=user-doc/tutorials/lugano-2/diala.pdb
# vim:ft=plumed
MOLINFO STRUCTURE=diala.pdb
phi: TORSION ATOMS=@phi-2
@@ -217,6 +219,7 @@ We can now run a third simulation where both regions are biased.
\section lugano-2-ex-3 Exercise 3: Second biased run with alanine dipeptide
\plumedfile
+#SETTINGS MOLFILE=user-doc/tutorials/lugano-2/diala.pdb
MOLINFO STRUCTURE=diala.pdb
phi: TORSION ATOMS=@phi-2
psi: TORSION ATOMS=@psi-2
@@ -244,6 +247,7 @@ is flatter than the former even if not flat everywhere. Now it is possible to re
and obtain a better free energy estimate along phi.
\plumedfile
+#SETTINGS MOLFILE=user-doc/tutorials/lugano-2/diala.pdb
# vim:ft=plumed
MOLINFO STRUCTURE=diala.pdb
@@ -328,6 +332,7 @@ gmx trjcat -f traj*.xtc -cat -o concatenated.xtc
2) calculate the values for all employed biases applied on each frame
for this we can write a plumed-wham.dat file including all the biases used in the former simulations:
\plumedfile
+#SETTINGS MOLFILE=user-doc/tutorials/lugano-2/diala.pdb
# vim:ft=plumed
MOLINFO STRUCTURE=diala.pdb
phi: TORSION ATOMS=@phi-2
@@ -391,7 +396,7 @@ is presented in the following but the exercise is possible only if plumed is com
Here we use the "replica" syntax of plumed to write a single plumed input file for all the windows:
\plumedfile
-#SETTINGS FILENAME=plumed.dat
+#SETTINGS FILENAME=plumed.dat MOLFILE=user-doc/tutorials/lugano-2/diala.pdb
# this is plumed.dat
# vim:ft=plumed
MOLINFO STRUCTURE=diala.pdb
diff --git a/user-doc/tutorials/aa-lugano-6d.txt b/user-doc/tutorials/aa-lugano-6d.txt
index d56f45581..b517d10c0 100644
--- a/user-doc/tutorials/aa-lugano-6d.txt
+++ b/user-doc/tutorials/aa-lugano-6d.txt
@@ -61,6 +61,7 @@ Once you are satisfied by the convergence of your simulation, you can use one of
to evaluate the free-energy difference between folded and unfolded state as a function of multiple collective variables.
\plumedfile
+#SETTINGS MOLFILE=user-doc/tutorials/lugano-6d/GB1_native.pdb
#this allows you to use short-cut for dihedral angles
MOLINFO STRUCTURE=GB1_native.pdb
diff --git a/user-doc/tutorials/marvel-1.txt b/user-doc/tutorials/marvel-1.txt
index b960a3a0a..68673abbd 100644
--- a/user-doc/tutorials/marvel-1.txt
+++ b/user-doc/tutorials/marvel-1.txt
@@ -277,6 +277,7 @@ angles). The \ref MOLINFO command makes it particularly easy to do this. For i
in the sixth residue of the protein and the \f$\psi\f$ angle in the eighth residue of the protein. You can do so using the following input:
\verbatim
+#SETTINGS MOLFILE=user-doc/tutorials/marvel-1/template.pdb
MOLINFO STRUCTURE=template.pdb
phi6: TORSION ATOMS=@phi-6
psi8: TORSION ATOMS=@psi-8
@@ -360,6 +361,7 @@ below to calculate the degree of anti-beta secondary structure in each of the tr
and by exploiting the commands to run driver that were described in section \ref marvel-1-introinput.
\verbatim
+#SETTINGS MOLFILE=user-doc/tutorials/marvel-1/template.pdb
MOLINFO STRUCTURE=template.pdb
abeta: ANTIBETARMSD RESIDUES=all TYPE=DRMSD LESS_THAN={RATIONAL R_0=0.08 NN=8 MM=12} STRANDS_CUTOFF=1
@@ -564,6 +566,7 @@ We are going to calculate the \ref HISTOGRAM from our protein trajectory as a fu
calculate perform this analysis is shown below:
\verbatim
+#SETTINGS MOLFILE=user-doc/tutorials/marvel-1/template.pdb
# Read in protein structure template
MOLINFO STRUCTURE=template.pdb
# Calculate collective variables
@@ -599,6 +602,7 @@ F(s) = -k_B T \ln H(s)
If you want to use PLUMED to output the free energy rather than the histogram you need to use the \ref CONVERT_TO_FES command as shown below:
\verbatim
+#SETTINGS MOLFILE=user-doc/tutorials/marvel-1/template.pdb
# Read in protein structure template
MOLINFO STRUCTURE=template.pdb
# Calculate collective variables
diff --git a/user-doc/tutorials/munster.txt b/user-doc/tutorials/munster.txt
index bef53426e..7f7f5f09a 100644
--- a/user-doc/tutorials/munster.txt
+++ b/user-doc/tutorials/munster.txt
@@ -248,6 +248,7 @@ the atomic positions. This is a very good way to understand what \ref WHOLEMOLEC
is actually doing. Try the following input
\plumedfile
+#SETTINGS MOLFILE=user-doc/tutorials/munster/TOPO/reference.pdb
MOLINFO STRUCTURE=reference.pdb
DUMPATOMS FILE=test1.gro ATOMS=1-22
WHOLEMOLECULES ENTITY0=1-22
diff --git a/user-doc/tutorials/performance-optimization.txt b/user-doc/tutorials/performance-optimization.txt
index 804f9b021..b2e94cd79 100644
--- a/user-doc/tutorials/performance-optimization.txt
+++ b/user-doc/tutorials/performance-optimization.txt
@@ -51,6 +51,7 @@ Scaling is approximately linear.
Now you can run GROMACS with PLUMED using the following input file
\plumedfile
+#SETTINGS MOLFILE=regtest/basic/rt32/helix.pdb
MOLINFO STRUCTURE=conf.pdb
# @water and @hydrogens are special groups introduce in PLUMED 2.5!
wat: GROUP ATOMS=@water
@@ -130,6 +131,7 @@ The recommended procedure is to first perform a simulation where you compute you
For instance:
\plumedfile
+#SETTINGS MOLFILE=regtest/basic/rt32/helix.pdb
MOLINFO STRUCTURE=conf.pdb
wat: GROUP ATOMS=@water
ow: GROUP ATOMS=@water REMOVE=@hydrogens
@@ -218,6 +220,7 @@ the distance between the magnesium ion and the phosphate. Parameters are similar
although we use here a shorter deposition pace in order to artificially increase the computational cost.
\plumedfile
+#SETTINGS MOLFILE=regtest/basic/rt32/helix.pdb
MOLINFO STRUCTURE=conf.pdb
wat: GROUP ATOMS=@water
ow: GROUP ATOMS=@water REMOVE=@hydrogens
@@ -249,6 +252,7 @@ for((i=0;i<=10000;i++)) ; do echo "$var" ; done | awk '{if($1!="#!") print $1,$2
Now modify your `plumed.dat` file so that it will read the `HILLS_long` file:
\plumedfile
+#SETTINGS MOLFILE=regtest/basic/rt32/helix.pdb
MOLINFO STRUCTURE=conf.pdb
wat: GROUP ATOMS=@water
ow: GROUP ATOMS=@water REMOVE=@hydrogens
@@ -289,6 +293,7 @@ Let's see what happens using the GPU. In this case the first couple of thousands
GROMACS tries to optimize the GPU load, so we should run a longer simulation to estimate the simulation speed.
For simplicity, use the following `plumed.dat` file:
\plumedfile
+#SETTINGS MOLFILE=regtest/basic/rt32/helix.pdb
# vim:ft=plumed
MOLINFO STRUCTURE=conf.pdb
DEBUG DETAILED_TIMERS
--
GitLab
From a4b746e8ed1b1bc4a563f1cf699aa93c202bcb04 Mon Sep 17 00:00:00 2001
From: Gareth Tribello <gareth.tribello@gmail.com>
Date: Sun, 28 Jul 2019 16:29:34 +0200
Subject: [PATCH 136/167] Fixed some further spelling mistakes
---
user-doc/go-spelling | 2 +-
user-doc/spelling_words.dict | 13 +++++++++++++
user-doc/tutorials/belfast-6.txt | 4 ++--
user-doc/tutorials/marvel-2.txt | 6 +++---
user-doc/tutorials/performance-optimization.txt | 2 +-
5 files changed, 20 insertions(+), 7 deletions(-)
diff --git a/user-doc/go-spelling b/user-doc/go-spelling
index e01ae4b2f..3db4f83aa 100755
--- a/user-doc/go-spelling
+++ b/user-doc/go-spelling
@@ -30,7 +30,7 @@ for file in *PP.md automatic/*.txt ../CHANGES/*.md tutorials/*.txt tutorials/*.s
cat $file | grep -v "\\image" | grep -v "anchor" | sed -e 's/psi-1//' | sed -e 's/-#//' | sed -e 's/@//' | sed -e 's/&//' | sed -e 's/\vdots//' |
awk 'BEGIN{inp=0}{
if($1=="\\endplumedfile" || $1=="\\f]" || $1=="\\f}" || $1=="\\endauxfile" || $1=="\\endverbatim" || $1=="\\endcode"){inp=0;}
- else if($1=="\\plumedfile" || $1=="\\f[" || $1=="\\f{eqnarray*}{" || match($1,"\\auxfile") || $1=="\\verbatim" || index($1,"\\code{")!=0 ){inp=1;}
+ else if($1=="\\plumedfile" || $1=="\\f[" || $1=="\\f{eqnarray*}{" || match($1,"auxfile") || $1=="\\verbatim" || index($1,"\\code{")!=0 ){inp=1;}
else if(inp==0){
skip=0;
for(i=1;i<=NF;++i){
diff --git a/user-doc/spelling_words.dict b/user-doc/spelling_words.dict
index 59aa30937..f0b3636e4 100644
--- a/user-doc/spelling_words.dict
+++ b/user-doc/spelling_words.dict
@@ -950,3 +950,16 @@ initio
inp
dinucleotide
monophosphate
+minima
+analytical
+eigenvectors
+paramagnetic
+PDF
+regex
+nanotube
+covalent
+amino
+filename
+covariance
+peptide
+kinase
diff --git a/user-doc/tutorials/belfast-6.txt b/user-doc/tutorials/belfast-6.txt
index 4ccfa23ef..cb414a0c3 100644
--- a/user-doc/tutorials/belfast-6.txt
+++ b/user-doc/tutorials/belfast-6.txt
@@ -24,7 +24,7 @@ V(\vec{s},t) = \sum_{ k \tau < t} W(k \tau)
where \f$ \tau \f$ is the Gaussian deposition stride,
\f$ \sigma_i \f$ the width of the Gaussian for the \f$i\f$th CV, and \f$ W(k \tau) \f$ the
height of the Gaussian. The effect of the metadynamics bias potential is to push the system away
-from local minima into visiting new regions of the phase space. Furthermore, in the long
+from any local minimum and into visiting new regions of the phase space. Furthermore, in the long
time limit, the bias potential converges to minus the free energy as a function of the CVs:
\f[
@@ -301,7 +301,7 @@ The resulting plot should look like the following:
\image html belfast-6-phifest.png "Estimates of the free energy as a function of the dihedral phi calculated every 500 Gaussian kernels deposited along a 5ns-long metadynamics simulation using 2 CVs."
To assess the convergence of the simulation more quantitatively, we can calculate the free-energy difference between the two
-local minima in the one-dimensional free energy along phi as a function of simulation time.
+local minimums in the one-dimensional free energy along phi as a function of simulation time.
We can use the bash script analyze_FES.sh to integrate the multiple free-energy profiles in the two basins defined
by the following intervals in phi space: basin A, -3<phi<-1, basin B, 0.5<phi<1.5.
diff --git a/user-doc/tutorials/marvel-2.txt b/user-doc/tutorials/marvel-2.txt
index 534cc46af..d10b2795e 100644
--- a/user-doc/tutorials/marvel-2.txt
+++ b/user-doc/tutorials/marvel-2.txt
@@ -326,7 +326,7 @@ must pass them in a particular order in order to pass between these two conforma
S(X)=\frac{\sum_{i=1}^{N} i\ \exp^{-\lambda \vert X-X_i \vert }}{ \sum_{i=1}^{N} \exp^{-\lambda \vert X-X_i \vert } }
\f]
-In this expression \f$\vert X-X_i \vert\f$ is the distance between the instantaneous coordinate of the system, \f$X\f$, in the high-dimensional space and
+In this expression \f$\vertX-X_i\vert\f$ is the distance between the instantaneous coordinate of the system, \f$X\f$, in the high-dimensional space and
\f$X_i\f$ is the coordinate of the \f$i\f$th way mark in the path. The largest exponential in the sum that appears in the numerator and the denominator
will thus be the one that corresponds to the point that is closest to where the system currently lies. In other words, \f$S(X)\f$, measures the position
on a (curvilinear) path that connects two states of interest as shown in red in the figure below:
@@ -387,7 +387,7 @@ In the \ref PATH case, however, we can use the value of \f$Z(X)\f$ to measure ho
These two coordinates, \f$S(X)\f$ and \f$Z(X)\f$, are very flexible. They are thus been used widely in the literature on modelling conformational changes of biomolecules.
A part of this flexibility comes because one can use any set of way markers to define the \ref PATH. Another flexibility comes, however, when you
-recognize that you can also change the way in which the distance, \f$ \vert X- X_i \vert \f$, is calculated in the two formulas above. For example
+recognize that you can also change the way in which the distance, \f$\vertX- X_i\vert\f$, is calculated in the two formulas above. For example
this distance can be calculated using the \ref RMSD distance or it can be calculated by measuring the sum of the squares of a set of displacements
in collective variable values (see \ref TARGET). Changing the manner in which the distance between path way points is calculated thus provides a
way to control the level of detail that is incorporated in the description of the reaction \ref PATH.
@@ -402,7 +402,7 @@ and even using \ref PATH collective variables that change adaptively as the simu
for solving your particular problem. Having said that, however, there is some general guidance on setting up \ref PATH collective variable and it is
this that we will focus on in this section. The first thing that you will need to double check is the spacing between the frames in your
\ref PATH. Lets suppose that your \ref PATH has \f$N\f$ of these way markers upon it you will need to calculate is the \f$N \times N\f$ matrix of
-distances between way markers. That is to say you will have to calculate the distance \f$\vert X_j - X_i \vert\f$ between each pair of frames.
+distances between way markers. That is to say you will have to calculate the distance \f$\vertX_j-X_i\vert\f$ between each pair of frames.
The values of the distance in this matrix for a good \ref PATH are shown in the figure below:
\anchor marvel-2-good-matrix-fig
diff --git a/user-doc/tutorials/performance-optimization.txt b/user-doc/tutorials/performance-optimization.txt
index b2e94cd79..45a1370c6 100644
--- a/user-doc/tutorials/performance-optimization.txt
+++ b/user-doc/tutorials/performance-optimization.txt
@@ -269,7 +269,7 @@ Run your simulation and check the timing. Which is the most expensive action now
The standard solution to the problem above is to use a grid to store the Gaussian functions.
In this manner, at the first step PLUMED will take some time to put all the Gaussian functions
on the grid, but subsequent calculations of the force will be much faster, since they will just
-require a grid lookup (rather than a sum over the history).
+require that the action look up the value on the grid (rather than a sum over the history).
Time the simulation using the following lines to perform METAD:
\plumedfile
--
GitLab
From 9c7b1e0551609c9e3b8d49f9938ac6cf5255f2c8 Mon Sep 17 00:00:00 2001
From: carlocamilloni <carlo.camilloni@gmail.com>
Date: Sun, 28 Jul 2019 19:20:00 +0200
Subject: [PATCH 137/167] doc
---
CHANGES/v2.4.md | 4 ++--
1 file changed, 2 insertions(+), 2 deletions(-)
diff --git a/CHANGES/v2.4.md b/CHANGES/v2.4.md
index bb2f3a30c..48fda3471 100644
--- a/CHANGES/v2.4.md
+++ b/CHANGES/v2.4.md
@@ -216,8 +216,6 @@ For developers:
## Version 2.4.5 (Apr 1, 2019)
-\plumednotmaintained
-
For users:
- Fixed an inconsistency in parsing of braces.
It is now possible to pass individual options
@@ -232,6 +230,8 @@ For users:
## Version 2.4.6 (Jul 19, 2019)
+\plumednotmaintained
+
For users:
- Fixed a bug in \ref COORDINATIONNUMBER where derivatives were wrong when using R_POWER > 2, thanks to @MoleOrbitalHybridAnalyst for spotting and fixing
- Fixed a bug in library search, possibly affecting linked blas/lapack on OSX (see \issue{476}).
--
GitLab
From 4b2b9e14d9150b689317579a65ac988ab86d0896 Mon Sep 17 00:00:00 2001
From: Giovanni Bussi <giovanni.bussi@gmail.com>
Date: Mon, 29 Jul 2019 09:03:36 +0200
Subject: [PATCH 138/167] fixed LGTM warning
cc: @hanatok
---
src/drr/colvar_UIestimator.h | 2 +-
1 file changed, 1 insertion(+), 1 deletion(-)
diff --git a/src/drr/colvar_UIestimator.h b/src/drr/colvar_UIestimator.h
index 3ca4a04ac..bbc74a0b1 100644
--- a/src/drr/colvar_UIestimator.h
+++ b/src/drr/colvar_UIestimator.h
@@ -191,7 +191,7 @@ public:
temp.resize(dimension);
}
- const T inline get_value(const std::vector<double> & x)
+ T inline get_value(const std::vector<double> & x)
{
return vector[convert_x(x)];
}
--
GitLab
From 141446db4eaeaf89fefed1ee5bc6650e9bb14070 Mon Sep 17 00:00:00 2001
From: Giovanni Bussi <giovanni.bussi@gmail.com>
Date: Mon, 29 Jul 2019 09:07:04 +0200
Subject: [PATCH 139/167] fixed LGTM warning
---
src/tools/MolDataClass.cpp | 3 +--
1 file changed, 1 insertion(+), 2 deletions(-)
diff --git a/src/tools/MolDataClass.cpp b/src/tools/MolDataClass.cpp
index 76ebd5e81..61a1f3c6f 100644
--- a/src/tools/MolDataClass.cpp
+++ b/src/tools/MolDataClass.cpp
@@ -278,8 +278,7 @@ void MolDataClass::specialSymbol( const std::string& type, const std::string& sy
auto atomname=mypdb.getAtomName(a);
Tools::stripLeadingAndTrailingBlanks(atomname);
auto notnumber=atomname.find_first_not_of("0123456789");
- if(notnumber!=std::string::npos && atomname[notnumber]=='H') {
- } else numbers.push_back(a);
+ if(!(notnumber!=std::string::npos && atomname[notnumber]=='H')) numbers.push_back(a);
}
return;
}
--
GitLab
From 24ab93b79098ae50f8ea67e3bb5a8a3b21f10f15 Mon Sep 17 00:00:00 2001
From: Giovanni Bussi <giovanni.bussi@gmail.com>
Date: Mon, 29 Jul 2019 09:09:12 +0200
Subject: [PATCH 140/167] fixed LGTM warning
---
src/generic/ResetCell.cpp | 3 +--
1 file changed, 1 insertion(+), 2 deletions(-)
diff --git a/src/generic/ResetCell.cpp b/src/generic/ResetCell.cpp
index b08d9c223..b7818dfeb 100644
--- a/src/generic/ResetCell.cpp
+++ b/src/generic/ResetCell.cpp
@@ -126,8 +126,7 @@ ResetCell::ResetCell(const ActionOptions&ao):
parse("TYPE",type);
log<<" type: "<<type<<"\n";
- if(type=="TRIANGULAR") {
- } else error("undefined type "+type);
+ if(type!="TRIANGULAR") error("undefined type "+type);
checkRead();
}
--
GitLab
From cc44c17afd412d65c0bd979b30c20883765f7d2f Mon Sep 17 00:00:00 2001
From: Giovanni Bussi <giovanni.bussi@gmail.com>
Date: Mon, 29 Jul 2019 09:10:13 +0200
Subject: [PATCH 141/167] fixed LGTM warning
cc: @tetsuyamorishita
---
src/logmfd/LogMFD.cpp | 4 +---
1 file changed, 1 insertion(+), 3 deletions(-)
diff --git a/src/logmfd/LogMFD.cpp b/src/logmfd/LogMFD.cpp
index 433eb739b..8a65d5c4a 100644
--- a/src/logmfd/LogMFD.cpp
+++ b/src/logmfd/LogMFD.cpp
@@ -1116,9 +1116,7 @@ double LogMFD::calcFlog() {
const double ekin = calcEkin();
double pot;
- if( false ) {
- }
- else if (thermostat == "NVE") {
+ if (thermostat == "NVE") {
pot = hlog - ekin;
}
else if (thermostat == "NVT") {
--
GitLab
From b7e6ebfccccb007d7037d391702e329bdaa3fc9c Mon Sep 17 00:00:00 2001
From: Giovanni Bussi <giovanni.bussi@gmail.com>
Date: Mon, 29 Jul 2019 09:12:15 +0200
Subject: [PATCH 142/167] fixed LGTM warning
---
src/tools/Pbc.cpp | 2 ++
1 file changed, 2 insertions(+)
diff --git a/src/tools/Pbc.cpp b/src/tools/Pbc.cpp
index f5f5595f7..02f264431 100644
--- a/src/tools/Pbc.cpp
+++ b/src/tools/Pbc.cpp
@@ -158,6 +158,7 @@ double Pbc::distance( const bool pbc, const Vector& v1, const Vector& v2 ) const
void Pbc::apply(std::vector<Vector>& dlist, unsigned max_index) const {
if (max_index==0) max_index=dlist.size();
if(type==unset) {
+ // do nothing
} else if(type==orthorombic) {
#ifdef __PLUMED_PBC_WHILE
for(unsigned k=0; k<max_index; ++k) {
@@ -179,6 +180,7 @@ void Pbc::apply(std::vector<Vector>& dlist, unsigned max_index) const {
Vector Pbc::distance(const Vector&v1,const Vector&v2,int*nshifts)const {
Vector d=delta(v1,v2);
if(type==unset) {
+ // do nothing
} else if(type==orthorombic) {
#ifdef __PLUMED_PBC_WHILE
for(unsigned i=0; i<3; i++) {
--
GitLab
From 236a4d40dfc9f7d62aee587bda978ad060a20a1d Mon Sep 17 00:00:00 2001
From: carlocamilloni <carlo.camilloni@gmail.com>
Date: Mon, 29 Jul 2019 13:31:24 +0200
Subject: [PATCH 143/167] EDS: fix warning
---
src/eds/EDS.cpp | 2 +-
1 file changed, 1 insertion(+), 1 deletion(-)
diff --git a/src/eds/EDS.cpp b/src/eds/EDS.cpp
index dfc68dfe9..da66eb4df 100644
--- a/src/eds/EDS.cpp
+++ b/src/eds/EDS.cpp
@@ -501,7 +501,7 @@ EDS::EDS(const ActionOptions&ao):
}
void EDS::readInRestart(const bool b_mean) {
- int adaptive_i;
+ int adaptive_i=0;
in_restart_.open(in_restart_name_);
--
GitLab
From 03bafd0ab800e2b6503a15c6ee53b2045a60eb0f Mon Sep 17 00:00:00 2001
From: carlocamilloni <carlo.camilloni@gmail.com>
Date: Mon, 29 Jul 2019 13:36:01 +0200
Subject: [PATCH 144/167] PathTool: fix warning
---
src/mapping/PathTools.cpp | 12 +-----------
1 file changed, 1 insertion(+), 11 deletions(-)
diff --git a/src/mapping/PathTools.cpp b/src/mapping/PathTools.cpp
index 2ac652bab..2a751a62e 100644
--- a/src/mapping/PathTools.cpp
+++ b/src/mapping/PathTools.cpp
@@ -253,7 +253,7 @@ int PathTools::main(FILE* in, FILE*out,Communicator& pc) {
// Calculate the distance between the start and the end
MultiValue myvpack( 1, sframe->getNumberOfReferenceArguments() + 3*sframe->getNumberOfReferencePositions() + 9);
ReferenceValuePack mypack( sframe->getNumberOfReferenceArguments(), sframe->getNumberOfReferencePositions(), myvpack );
- double pathlen = sframe->calc( eframe->getReferencePositions(), fpbc, args_ptr, eframe->getReferenceArguments(), mypack, false );
+ sframe->calc( eframe->getReferencePositions(), fpbc, args_ptr, eframe->getReferenceArguments(), mypack, false );
// And the spacing between frames
double delr = 1.0 / static_cast<double>( nbetween );
// Calculate the vector connecting the start to the end
@@ -290,16 +290,6 @@ int PathTools::main(FILE* in, FILE*out,Communicator& pc) {
mypdb.print( 10, NULL, ofile, ofmt ); nframes++;
}
-// double mean=0; printf("DISTANCE BETWEEN ORIGINAL FRAMES %f \n",pathlen);
-// for(unsigned i=1;i<final_path.size();++i){
-// double len = final_path[i]->calc( final_path[i-1]->getReferencePositions(), fpbc, args, final_path[i-1]->getReferenceArguments(), mypack, false );
-// printf("FINAL DISTANCE BETWEEN FRAME %u AND %u IS %f \n",i-1,i,len );
-// mean+=len;
-// }
-// printf("SUGGESTED LAMBDA PARAMETER IS THUS %f \n",2.3/mean/static_cast<double>( final_path.size()-1 ) );
-
-// Delete the args as we don't need them anymore
-// for(unsigned i=0; i<args.size(); ++i) delete args[i];
ofile.close(); return 0;
}
--
GitLab
From 38a84d2df2290091931be6f8e5f9d586b33392d4 Mon Sep 17 00:00:00 2001
From: carlocamilloni <carlo.camilloni@gmail.com>
Date: Mon, 29 Jul 2019 14:27:34 +0200
Subject: [PATCH 145/167] fixed a number of clang warnings
---
src/bias/MaxEnt.cpp | 1 -
src/dimred/PCA.cpp | 4 ++--
src/multicolvar/MultiColvarCombine.cpp | 2 +-
src/multicolvar/MultiColvarProduct.cpp | 2 +-
src/pamm/PAMM.cpp | 1 +
src/reference/OptimalRMSD.cpp | 2 +-
src/reference/SimpleRMSD.cpp | 2 +-
src/tools/ConjugateGradient.h | 2 +-
src/vesselbase/ActionWithAveraging.h | 1 +
src/vesselbase/BridgeVessel.cpp | 2 +-
10 files changed, 10 insertions(+), 9 deletions(-)
diff --git a/src/bias/MaxEnt.cpp b/src/bias/MaxEnt.cpp
index 31e022d6d..a0b4a0f03 100644
--- a/src/bias/MaxEnt.cpp
+++ b/src/bias/MaxEnt.cpp
@@ -142,7 +142,6 @@ class MaxEnt : public Bias {
double totalWork;
double BetaReweightBias;
double simtemp;
- double reweight_bias2;
vector<ActionWithValue*> biases;
std::string type;
std::string error_type;
diff --git a/src/dimred/PCA.cpp b/src/dimred/PCA.cpp
index c343f0ef6..2b0acbc1f 100644
--- a/src/dimred/PCA.cpp
+++ b/src/dimred/PCA.cpp
@@ -183,7 +183,7 @@ void PCA::performAnalysis() {
for(unsigned i=1; i<getNumberOfDataPoints(); ++i) {
my_input_data->getStoredData( i, false ).transferDataToPDB( mypdb );
for(unsigned j=0; j<getArguments().size(); ++j) mypdb.getArgumentValue( getArguments()[j]->getName(), args[j] );
- double d = myconf0->calc( mypdb.getPositions(), getPbc(), getArguments(), args, mypack, true );
+ myconf0->calc( mypdb.getPositions(), getPbc(), getArguments(), args, mypack, true );
// Accumulate average displacement of arguments (Here PBC could do fucked up things - really needs Berry Phase ) GAT
for(unsigned j=0; j<myconf0->getNumberOfReferenceArguments(); ++j) sarg[j] += 0.5*getWeight(i)*mypack.getArgumentDerivative(j);
// Accumulate average displacement of position
@@ -200,7 +200,7 @@ void PCA::performAnalysis() {
for(unsigned i=0; i<getNumberOfDataPoints(); ++i) {
my_input_data->getStoredData( i, false ).transferDataToPDB( mypdb );
for(unsigned j=0; j<getArguments().size(); ++j) mypdb.getArgumentValue( getArguments()[j]->getName(), args[j] );
- double d = myconf0->calc( mypdb.getPositions(), getPbc(), getArguments(), args, mypack, true );
+ myconf0->calc( mypdb.getPositions(), getPbc(), getArguments(), args, mypack, true );
for(unsigned jarg=0; jarg<narg; ++jarg) {
// Need sorting for PBC with GAT
double jarg_d = 0.5*mypack.getArgumentDerivative(jarg) + myconf0->getReferenceArguments()[jarg] - sarg[jarg];
diff --git a/src/multicolvar/MultiColvarCombine.cpp b/src/multicolvar/MultiColvarCombine.cpp
index 1ea5e0afc..ee7c5ddcf 100644
--- a/src/multicolvar/MultiColvarCombine.cpp
+++ b/src/multicolvar/MultiColvarCombine.cpp
@@ -82,7 +82,7 @@ double MultiColvarCombine::compute( const unsigned& tindex, AtomValuePack& myato
dot += coeff[i]*tval[1];
}
if( !doNotCalculateDerivatives() ) {
- MultiValue& myvals = myatoms.getUnderlyingMultiValue(); std::vector<double> cc(2);
+ myatoms.getUnderlyingMultiValue(); std::vector<double> cc(2);
for(unsigned i=0; i<coeff.size(); ++i) {
cc[1]=coeff[i]; MultiValue& myder=getInputDerivatives( i, false, myatoms );
splitInputDerivatives( 1, 1, 2, i, cc, myder, myatoms );
diff --git a/src/multicolvar/MultiColvarProduct.cpp b/src/multicolvar/MultiColvarProduct.cpp
index 32748fed6..6868b4ef6 100644
--- a/src/multicolvar/MultiColvarProduct.cpp
+++ b/src/multicolvar/MultiColvarProduct.cpp
@@ -75,7 +75,7 @@ double MultiColvarProduct::compute( const unsigned& tindex, AtomValuePack& myato
dot *= tval[1];
}
if( !doNotCalculateDerivatives() ) {
- MultiValue& myvals = myatoms.getUnderlyingMultiValue(); std::vector<double> cc(2);
+ myatoms.getUnderlyingMultiValue(); std::vector<double> cc(2);
for(unsigned i=0; i<getNumberOfBaseMultiColvars(); ++i) {
getInputData( i, false, myatoms, cc ); cc[1] = dot / cc[1];
MultiValue& myder=getInputDerivatives( i, false, myatoms );
diff --git a/src/pamm/PAMM.cpp b/src/pamm/PAMM.cpp
index 7e847bc5f..bde0ce38d 100644
--- a/src/pamm/PAMM.cpp
+++ b/src/pamm/PAMM.cpp
@@ -118,6 +118,7 @@ public:
/// We have to overwrite this here
unsigned getNumberOfQuantities() const ;
/// Calculate the weight of this object ( average of input weights )
+ using PLMD::multicolvar::MultiColvarBase::calculateWeight;
void calculateWeight( multicolvar::AtomValuePack& myatoms );
/// Actually do the calculation
double compute( const unsigned& tindex, multicolvar::AtomValuePack& myatoms ) const ;
diff --git a/src/reference/OptimalRMSD.cpp b/src/reference/OptimalRMSD.cpp
index 88194f45f..922c255c6 100644
--- a/src/reference/OptimalRMSD.cpp
+++ b/src/reference/OptimalRMSD.cpp
@@ -81,7 +81,7 @@ double OptimalRMSD::calc( const std::vector<Vector>& pos, ReferenceValuePack& my
void OptimalRMSD::extractAtomicDisplacement( const std::vector<Vector>& pos, std::vector<Vector>& direction ) const {
std::vector<Tensor> rot(1); Matrix<std::vector<Vector> > DRotDPos( 3, 3 );
std::vector<Vector> centeredreference( getNumberOfAtoms() ), centeredpos( getNumberOfAtoms() ), avector( getNumberOfAtoms() );
- double d=myrmsd.calc_PCAelements(pos,avector,rot[0],DRotDPos,direction,centeredpos,centeredreference,true);
+ myrmsd.calc_PCAelements(pos,avector,rot[0],DRotDPos,direction,centeredpos,centeredreference,true);
unsigned nat = pos.size(); for(unsigned i=0; i<nat; ++i) direction[i] = getDisplace()[i]*( direction[i] - getReferencePosition(i) );
}
diff --git a/src/reference/SimpleRMSD.cpp b/src/reference/SimpleRMSD.cpp
index 5edc34d6f..2273a00cd 100644
--- a/src/reference/SimpleRMSD.cpp
+++ b/src/reference/SimpleRMSD.cpp
@@ -62,7 +62,7 @@ double SimpleRMSD::calc( const std::vector<Vector>& pos, ReferenceValuePack& myd
void SimpleRMSD::extractAtomicDisplacement( const std::vector<Vector>& pos, std::vector<Vector>& direction ) const {
std::vector<Vector> tder( getNumberOfAtoms() );
- double d=myrmsd.simpleAlignment( getAlign(), getDisplace(), pos, getReferencePositions(), tder, direction, true );
+ myrmsd.simpleAlignment( getAlign(), getDisplace(), pos, getReferencePositions(), tder, direction, true );
for(unsigned i=0; i<pos.size(); ++i) direction[i] = getDisplace()[i]*direction[i];
}
diff --git a/src/tools/ConjugateGradient.h b/src/tools/ConjugateGradient.h
index 28fae1019..399a2958c 100644
--- a/src/tools/ConjugateGradient.h
+++ b/src/tools/ConjugateGradient.h
@@ -49,7 +49,7 @@ void ConjugateGradient<FCLASS>::minimise( const double& ftol, std::vector<double
double fret=this->linemin( xi, p, myfunc );
// The exit condition
if( 2.0*fabs(fret-fp) <= ftol*(fabs(fret)+fabs(fp)+EPS)) { return; }
- fp = fret; double igeng = this->calcDerivatives( p, xi, myfunc );
+ fp = fret; this->calcDerivatives( p, xi, myfunc );
double ddg=0., gg=0.;
for(unsigned j=0; j<p.size(); ++j) { gg += g[j]*g[j]; ddg += (xi[j]+g[j])*xi[j]; }
diff --git a/src/vesselbase/ActionWithAveraging.h b/src/vesselbase/ActionWithAveraging.h
index 397fd00e0..42e351d6e 100644
--- a/src/vesselbase/ActionWithAveraging.h
+++ b/src/vesselbase/ActionWithAveraging.h
@@ -85,6 +85,7 @@ public:
virtual unsigned getNumberOfQuantities() const ;
unsigned getNumberOfArguments() const ;
/// Overwrite ActionWithArguments getArguments() so that we don't return the bias
+ using ActionWithArguments::getArguments;
std::vector<Value*> getArguments();
void update();
/// This does the clearing of the action
diff --git a/src/vesselbase/BridgeVessel.cpp b/src/vesselbase/BridgeVessel.cpp
index e9c0d672f..c960fd652 100644
--- a/src/vesselbase/BridgeVessel.cpp
+++ b/src/vesselbase/BridgeVessel.cpp
@@ -70,7 +70,7 @@ void BridgeVessel::prepare() {
}
void BridgeVessel::setBufferStart( unsigned& start ) {
- unsigned tmp=myOutputAction->getSizeOfBuffer( start );
+ myOutputAction->getSizeOfBuffer( start );
}
MultiValue& BridgeVessel::transformDerivatives( const unsigned& current, MultiValue& invals, MultiValue& outvals ) {
--
GitLab
From 2fc7858125f6b88cd57768e72d1ccccde1731c07 Mon Sep 17 00:00:00 2001
From: Giovanni Bussi <giovanni.bussi@gmail.com>
Date: Mon, 22 Jul 2019 15:52:57 +0200
Subject: [PATCH 146/167] Set language_level
Set cython language_level to the level of the used interpreter.
Should be ok as plumed.pyx is portable.
Also allows forcing pypi source code to be distributed with
language_level=2, which seems to be required for backward
portabilty.
---
python/Makefile | 2 +-
python/setup.py | 12 +++++++++++-
2 files changed, 12 insertions(+), 2 deletions(-)
diff --git a/python/Makefile b/python/Makefile
index 5cd7f978d..9649addc6 100644
--- a/python/Makefile
+++ b/python/Makefile
@@ -41,7 +41,7 @@ pypi:
mkdir -p pypi
cp -r test pypi/
cp ../src/wrapper/Plumed.h README.rst MANIFEST.in cplumed.pxd plumed.pyx setup.py ../VERSION pypi/
- cd pypi ; $(python_bin) setup.py sdist
+ cd pypi ; plumed_language_level=2 $(python_bin) setup.py sdist
echo "now use: $(python_bin) -m twine upload dist/plumed-$(VERSION).tar.gz"
clean:
diff --git a/python/setup.py b/python/setup.py
index 45a824491..8ff2032e5 100644
--- a/python/setup.py
+++ b/python/setup.py
@@ -37,6 +37,15 @@ from distutils.version import LooseVersion
def is_platform_mac():
return sys.platform == 'darwin'
+language_level=os.getenv("plumed_language_level")
+if language_level is None:
+ if (sys.version_info > (3, 0)):
+ language_level=3
+ else:
+ language_level=2
+else:
+ language_level=int(language_level)
+
if os.getenv("plumed_macports") is not None:
copyfile("../VERSION","VERSION")
copyfile("../src/wrapper/Plumed.h","Plumed.h")
@@ -119,7 +128,8 @@ ext_modules=[Extension(
)]
if USE_CYTHON:
- ext_modules=cythonize(ext_modules)
+ print('using language level',language_level)
+ ext_modules=cythonize(ext_modules,language_level=language_level)
setup(
name=plumedname,
--
GitLab
From ae9b32c74cda5831649a990c747682d0036bfc35 Mon Sep 17 00:00:00 2001
From: Giovanni Bussi <giovanni.bussi@gmail.com>
Date: Mon, 22 Jul 2019 15:53:38 +0200
Subject: [PATCH 147/167] Force cython to be used when building from source.
---
python/Makefile | 1 +
src/lib/Makefile | 1 +
2 files changed, 2 insertions(+)
diff --git a/python/Makefile b/python/Makefile
index 9649addc6..862e97c4a 100644
--- a/python/Makefile
+++ b/python/Makefile
@@ -15,6 +15,7 @@ all:
@echo Building python interface for PLUMED
unset CXX && unset CC && unset CFLAGS && unset CXXFLAGS && unset LDSHARED && \
plumed_program_name=plumed \
+ plumed_force_cython=yes \
plumed_version=$(VERSION) \
plumed_include_dir=../src/wrapper \
plumed_default_kernel="$$PWD/../src/lib/libplumedKernel.$(SOEXT)" \
diff --git a/src/lib/Makefile b/src/lib/Makefile
index e6df6c5c9..cc6860104 100644
--- a/src/lib/Makefile
+++ b/src/lib/Makefile
@@ -314,6 +314,7 @@ ifdef python_bin
cd install/python && rm -fr *.so plumed.cpp build && \
unset CXX && unset CC && unset CFLAGS && unset CXXFLAGS && unset LDSHARED && \
plumed_program_name=plumed \
+ plumed_force_cython=yes \
plumed_version=$(VERSION) \
plumed_include_dir=../../../wrapper \
plumed_default_kernel="$(libdir)/lib$(program_name)Kernel.$(SOEXT)" \
--
GitLab
From ea4f67f0db27f3554fc4f8e5173d99e5e81414cb Mon Sep 17 00:00:00 2001
From: Giovanni Bussi <giovanni.bussi@gmail.com>
Date: Mon, 29 Jul 2019 18:57:59 +0200
Subject: [PATCH 148/167] changelog
---
CHANGES/v2.5.md | 10 ++++++++++
1 file changed, 10 insertions(+)
diff --git a/CHANGES/v2.5.md b/CHANGES/v2.5.md
index fab825ac5..64ee17481 100644
--- a/CHANGES/v2.5.md
+++ b/CHANGES/v2.5.md
@@ -189,3 +189,13 @@ For users:
but it is not necessary if the `Plumed` object gets correctly collected by Python.
- `Plumed` object can be used in context managers (e.g. `with plumed.Plumed() as p:`).
- Precompiled binaries are available on Anaconda cloud on the [conda-forge channel](https://anaconda.org/conda-forge/plumed).
+
+## Version 2.5.2
+
+For users:
+- Python module:
+ - Set `language_level` for cython to the actually used language level.
+ - Force using cython when compiling from source. Still using the pre-generated cpp file
+ when installing from PyPI, to avoid cython dependency.
+ - Using python 2 to create the cpp file uploaded on PyPI (this will change to python 3 in 2.6, see \issue{502}).
+
--
GitLab
From 01893c8a1dcaecba802a57d10a7b00dcf96a029f Mon Sep 17 00:00:00 2001
From: tetsuyamorishita <45749586+tetsuyamorishita@users.noreply.github.com>
Date: Mon, 29 Jul 2019 23:04:58 +0900
Subject: [PATCH 149/167] Update COPYRIGHT
---
src/logmfd/COPYRIGHT | 3 +--
1 file changed, 1 insertion(+), 2 deletions(-)
diff --git a/src/logmfd/COPYRIGHT b/src/logmfd/COPYRIGHT
index bfc97613e..0b955f9c0 100644
--- a/src/logmfd/COPYRIGHT
+++ b/src/logmfd/COPYRIGHT
@@ -1,7 +1,6 @@
-Copyright (c) 2015-2018
+Copyright (c) 2019
National Institute of Advanced Industrial Science and Technology (AIST), Japan.
This file contains module for LogMFD method proposed by Tetsuya Morishita(AIST).
-then written by Mizuho information and Research Institute, Inc.
The LogMFD module is free software: you can redistribute it and/or modify
it under the terms of the GNU Lesser General Public License as published by
--
GitLab
From d9971232ac2c146f22f6cfa00ce4e514406c3162 Mon Sep 17 00:00:00 2001
From: tetsuyamorishita <45749586+tetsuyamorishita@users.noreply.github.com>
Date: Mon, 29 Jul 2019 23:30:29 +0900
Subject: [PATCH 150/167] Update LogMFD.cpp
---
src/logmfd/LogMFD.cpp | 5 ++---
1 file changed, 2 insertions(+), 3 deletions(-)
diff --git a/src/logmfd/LogMFD.cpp b/src/logmfd/LogMFD.cpp
index 8a65d5c4a..ebe441d33 100644
--- a/src/logmfd/LogMFD.cpp
+++ b/src/logmfd/LogMFD.cpp
@@ -1,8 +1,7 @@
/* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
-Copyright (c) 2015-2018
+Copyright (c) 2019
National Institute of Advanced Industrial Science and Technology (AIST), Japan.
This file contains module for LogMFD method proposed by Tetsuya Morishita(AIST).
-then written by Mizuho information and Research Institute, Inc.
The LogMFD module is free software: you can redistribute it and/or modify
it under the terms of the GNU Lesser General Public License as published by
@@ -151,7 +150,7 @@ With the MF evaluated using the PD approach, reconstructing free energy profiles
Note that LogPD calculations should always be initiated with an equilibrium \f${\bf q}\f$-configuration in each replica, because the Crooks-Jarzynski non-equilibrium work relation is invoked. Also note that LogPD is currently available only with Gromacs, while LogMFD can be performed with LAMMPS, Gromacs, and NAMD.
-\section Thermostat Using LogMFD with a thermostat /PD
+\section Thermostat Using LogMFD/PD with a thermostat
Introducing a thermostat on \f${\bf X}\f$ is often recommended in LogMFD/PD to maintain the adiabatic decoupling between \f${\bf q}\f$ and \f${\bf X}\f$. In the framework of the LogMFD approach, the Nose-Hoover type thermostat and the Gaussian isokinetic (velocity scaling) thermostat can be used to control the kinetic energy of \f${\bf X}\f$.
--
GitLab
From 7b141a9179dad4836def452f6939cb18b7cc1c00 Mon Sep 17 00:00:00 2001
From: Gareth Tribello <gareth.tribello@gmail.com>
Date: Mon, 29 Jul 2019 20:10:13 +0100
Subject: [PATCH 151/167] Fixed more spelling mistakes
---
CHANGES/v2.0.md | 6 +++---
CHANGES/v2.1.md | 6 +++---
src/adjmat/ClusterDiameter.cpp | 2 +-
src/adjmat/ClusterSize.cpp | 2 +-
src/analysis/Average.cpp | 2 +-
src/colvar/Coordination.cpp | 2 +-
src/drr/DynamicReferenceRestraining.cpp | 6 +++---
src/mapping/AdaptivePath.cpp | 1 -
src/mapping/Path.cpp | 2 +-
src/mapping/PathTools.cpp | 4 ++--
src/multicolvar/CoordinationNumbers.cpp | 2 +-
src/setup/Load.cpp | 2 +-
src/ves/TD_Uniform.cpp | 4 ++--
user-doc/Installation.md | 6 +++---
user-doc/Miscelaneous.md | 2 +-
user-doc/Performances.md | 2 +-
user-doc/go-spelling | 2 +-
user-doc/spelling_words.dict | 17 +++++++++++++++++
user-doc/tutorials/a-trieste-2.txt | 2 +-
user-doc/tutorials/aa-lugano-1.txt | 2 +-
user-doc/tutorials/aa-lugano-4.txt | 2 +-
user-doc/tutorials/belfast-1.txt | 2 +-
user-doc/tutorials/belfast-2.txt | 6 +++---
user-doc/tutorials/belfast-4.txt | 2 +-
user-doc/tutorials/belfast-8.txt | 2 +-
user-doc/tutorials/julich-devel.txt | 2 +-
user-doc/tutorials/lyon.txt | 2 +-
.../others/ves-lugano2017-01-metad.txt | 2 +-
28 files changed, 55 insertions(+), 39 deletions(-)
diff --git a/CHANGES/v2.0.md b/CHANGES/v2.0.md
index 1356a40ce..128b2d94b 100644
--- a/CHANGES/v2.0.md
+++ b/CHANGES/v2.0.md
@@ -1,6 +1,6 @@
@page CHANGES-2-0 Version 2.0
-Version 2.0.0 (Sep 27, 2013)
+Version 2.0.0 (September 27, 2013)
----------------------------
Version 2.0 is a complete rewrite, so there is no way to write a complete set of difference
@@ -124,7 +124,7 @@ For developers:
- Fixed non-ANSI syntax in a few points and a non-important memory leakage.
- Split cltools/Driver.cpp to make parallel compilation faster.
-Version 2.0.4 (Sep 15, 2014)
+Version 2.0.4 (September 15, 2014)
----------------------------------------------
For users:
@@ -137,7 +137,7 @@ For users:
For developers:
- Renamed Value.cpp to BiasValue.cpp
-Version 2.0.5 (Dec 15, 2014)
+Version 2.0.5 (December 15, 2014)
----------------------------------------------
\plumednotmaintained
diff --git a/CHANGES/v2.1.md b/CHANGES/v2.1.md
index 88f5db722..3a6407737 100644
--- a/CHANGES/v2.1.md
+++ b/CHANGES/v2.1.md
@@ -1,6 +1,6 @@
@page CHANGES-2-1 Version 2.1
-Version 2.1.0 (Sep 15, 2014)
+Version 2.1.0 (September 15, 2014)
----------------------------
Version 2.1 contains several improvements with respect to 2.0. Users currently working with 2.0
@@ -83,7 +83,7 @@ character now has a special usage in component names.
- \ref COORDINATION and \ref DHENERGY with NLIST now work correctly in replica exchange simulations.
- Multicolvars with neighbor lists now work correctly in replica exchange simulations.
- Improved multicolvar neighbor lists.
-- Optimizations:
+- Optimization:
- Root-mean-square deviations with align weights different from displace weights
are now considerably faster. This will affect \ref RMSD calculations plus
other variables based on RMSD.
@@ -123,7 +123,7 @@ Changes from version 2.0 which are relevant for developers:
This list is likely incomplete, if you are developing in PLUMED you are encouraged to follow changes on github.
-Version 2.1.1 (Dec 15, 2014)
+Version 2.1.1 (December 15, 2014)
----------------------------------------------
This release includes all the fixes available in branch 2.0 until 2.0.5.
diff --git a/src/adjmat/ClusterDiameter.cpp b/src/adjmat/ClusterDiameter.cpp
index 8e0713e40..832ba0bb9 100644
--- a/src/adjmat/ClusterDiameter.cpp
+++ b/src/adjmat/ClusterDiameter.cpp
@@ -31,7 +31,7 @@ so called adjacency matrix. An adjacency matrix is an \f$N \times N\f$ matrix i
or not the \f$i\f$th and \f$j\f$th atoms/molecules from a set of \f$N\f$ atoms/molecules are adjacent or not. When analyzing these matrix
we can treat them as a graph and find connected components using some clustering algorithm. This action is used in tandem with this form of analysis
to output the largest of the distances between the pairs of atoms that are connected together in a particular connected component. It is important to
-note that the quantity that is output by this action is not differentiable. As such it cannot be used as a collective variable in a biased simulation.
+note that the quantity that is output by this action cannot be differentiated. As such it cannot be used as a collective variable in a biased simulation.
\par Examples
diff --git a/src/adjmat/ClusterSize.cpp b/src/adjmat/ClusterSize.cpp
index dead02063..843d1f92d 100644
--- a/src/adjmat/ClusterSize.cpp
+++ b/src/adjmat/ClusterSize.cpp
@@ -31,7 +31,7 @@ so called adjacency matrix. An adjacency matrix is an \f$N \times N\f$ matrix i
or not the \f$i\f$th and \f$j\f$th atoms/molecules from a set of \f$N\f$ atoms/molecules are adjacent or not. When analyzing these matrix
we can treat them as a graph and find connected components using some clustering algorithm. This action is used in tandem with this form of analysis
to output the number of atoms that are connected together in a particular connected component. It is important to note that the quantity that is
-output by this action is not differentiable. As such it cannot be used as a collective variable in a biased simulation.
+output by this action cannot be differentiated. As such it cannot be used as a collective variable in a biased simulation.
\par Examples
diff --git a/src/analysis/Average.cpp b/src/analysis/Average.cpp
index 376d00406..038030084 100644
--- a/src/analysis/Average.cpp
+++ b/src/analysis/Average.cpp
@@ -48,7 +48,7 @@ When the variable is periodic (e.g. \ref TORSION) and has a value, \f$s\f$, in \
The following example calculates the ensemble average for the distance between atoms 1 and 2
and output this to a file called COLVAR. In this example it is assumed that no bias is acting
-on the system and that the weights, \f$w(t')\f$ in the formulae above can thus all be set equal
+on the system and that the weights, \f$w(t')\f$ in the formulas above can thus all be set equal
to one.
\plumedfile
diff --git a/src/colvar/Coordination.cpp b/src/colvar/Coordination.cpp
index 6898b2eb8..002f8a00c 100644
--- a/src/colvar/Coordination.cpp
+++ b/src/colvar/Coordination.cpp
@@ -41,7 +41,7 @@ and is defined as
\f]
where \f$s_{ij}\f$ is 1 if the contact between atoms \f$i\f$ and \f$j\f$ is formed,
zero otherwise.
-In actuality, \f$s_{ij}\f$ is replaced with a switching function to make it differentiable.
+In actuality, \f$s_{ij}\f$ is replaced with a switching function so as to ensure that the calculated CV has continuous derivatives.
The default switching function is:
\f[
s_{ij} = \frac{ 1 - \left(\frac{{\bf r}_{ij}-d_0}{r_0}\right)^n } { 1 - \left(\frac{{\bf r}_{ij}-d_0}{r_0}\right)^m }
diff --git a/src/drr/DynamicReferenceRestraining.cpp b/src/drr/DynamicReferenceRestraining.cpp
index 7d732933c..d9940d08d 100644
--- a/src/drr/DynamicReferenceRestraining.cpp
+++ b/src/drr/DynamicReferenceRestraining.cpp
@@ -245,12 +245,12 @@ void DynamicReferenceRestraining::registerKeywords(Keywords &keys) {
keys.add("optional", "KAPPA", "specifies that the restraint is harmonic and "
"what the values of the force constants on "
"each of the variables are (default to "
- "kbt/(GRID_SPACING)^2)");
+ "\\f$k_BT\\f$/(GRID_SPACING)^2)");
keys.add("compulsory", "TAU", "0.5", "specifies relaxation time on each of "
"variables are, similar to "
- "extendedTimeConstant in Colvars");
+ "extended Time Constant in Colvars");
keys.add("compulsory", "FRICTION", "8.0",
- "add a friction to the variable, similar to extendedLangevinDamping "
+ "add a friction to the variable, similar to extended Langevin Damping "
"in Colvars");
keys.add("compulsory", "GRID_MIN", "the lower bounds for the grid (GRID_BIN "
"or GRID_SPACING should be specified)");
diff --git a/src/mapping/AdaptivePath.cpp b/src/mapping/AdaptivePath.cpp
index 85be6cca6..4e0a6f1c2 100644
--- a/src/mapping/AdaptivePath.cpp
+++ b/src/mapping/AdaptivePath.cpp
@@ -79,7 +79,6 @@ REMARK ARG=d1.x,d1.y d1.x=.60 d1.y=0
END
REMARK ARG=d1.x,d1.y d1.x=.47 d1.y=.15
END
-
\endauxfile
Notice that one can also use RMSD frames in place of arguments like those above.
diff --git a/src/mapping/Path.cpp b/src/mapping/Path.cpp
index 56288018c..64c773655 100644
--- a/src/mapping/Path.cpp
+++ b/src/mapping/Path.cpp
@@ -109,7 +109,7 @@ PRINT ARG=pp.* FILE=colvar
\endplumedfile
Notice that the LAMBDA parameter is not required here as we are not calculating \f$s\f$ and \f$s\f$
-using the algebraic formulae defined earlier. The positions of the frames in the path are defined
+using the algebraic formulas defined earlier. The positions of the frames in the path are defined
in the file epath.pdb. An extract from this file looks as shown below.
\auxfile{epath.pdb}
diff --git a/src/mapping/PathTools.cpp b/src/mapping/PathTools.cpp
index 6e4ed801e..257aebb0c 100644
--- a/src/mapping/PathTools.cpp
+++ b/src/mapping/PathTools.cpp
@@ -92,7 +92,7 @@ frame just after end.pdb. All these frames would be equally spaced.
plumed pathtools --start start.pdb --end end.pdb --nframes 4 --metric OPTIMAL --out path.pdb --nframes-before-start 2 --nframes-after-end 2
\endverbatim
-Notice also that when you re-parameterize paths you must choose two frames to fix. Generally you chose to fix the states
+Notice also that when you re-parametrize paths you must choose two frames to fix. Generally you chose to fix the states
that are representative of your states A and B. By default pathtools will fix the first and last frames. You can, however,
change the states to fix by taking advantage of the fixed flag as shown below.
@@ -126,7 +126,7 @@ void PathTools::registerKeywords( Keywords& keys ) {
keys.add("compulsory","--metric","the measure to use to calculate the distance between frames");
keys.add("compulsory","--out","the name of the file on which to output your path");
keys.add("compulsory","--arg-fmt","%f","the format to use for argument values in your frames");
- keys.add("compulsory","--tolerance","1E-4","the tolerance to use for the algorithm that is used to re-parameterize the path");
+ keys.add("compulsory","--tolerance","1E-4","the tolerance to use for the algorithm that is used to re-parametrize the path");
keys.add("compulsory","--nframes-before-start","1","the number of frames to include in the path before the first frame");
keys.add("compulsory","--nframes","1","the number of frames between the start and end frames in your path");
keys.add("compulsory","--nframes-after-end","1","the number of frames to put after the last frame of your path");
diff --git a/src/multicolvar/CoordinationNumbers.cpp b/src/multicolvar/CoordinationNumbers.cpp
index 973ecb497..188832f85 100644
--- a/src/multicolvar/CoordinationNumbers.cpp
+++ b/src/multicolvar/CoordinationNumbers.cpp
@@ -38,7 +38,7 @@ namespace multicolvar {
Calculate the coordination numbers of atoms so that you can then calculate functions of the distribution of
coordination numbers such as the minimum, the number less than a certain quantity and so on.
-To make the calculation of coordination numbers differentiable the following function is used:
+So that the calculated coordination numbers have continuous derivatives the following function is used:
\f[
s = \frac{ 1 - \left(\frac{r-d_0}{r_0}\right)^n } { 1 - \left(\frac{r-d_0}{r_0}\right)^m }
diff --git a/src/setup/Load.cpp b/src/setup/Load.cpp
index 6d57a9ea7..e0450b989 100644
--- a/src/setup/Load.cpp
+++ b/src/setup/Load.cpp
@@ -40,7 +40,7 @@ in which case the file is compiled first.
\par Examples
If you have a shared object named extensions.so and want to
-use the functionalities implemented in it within PLUMED you can
+use the functions implemented within it within PLUMED you can
load it with the following syntax
\plumedfile
diff --git a/src/ves/TD_Uniform.cpp b/src/ves/TD_Uniform.cpp
index 9fa9a568b..472aaf662 100644
--- a/src/ves/TD_Uniform.cpp
+++ b/src/ves/TD_Uniform.cpp
@@ -188,8 +188,8 @@ PLUMED_REGISTER_ACTION(TD_Uniform,"TD_UNIFORM")
void TD_Uniform::registerKeywords(Keywords& keys) {
TargetDistribution::registerKeywords(keys);
- keys.add("optional","MINIMA","The minima of the intervals where the target distribution is taken as uniform. You should give one value for each argument.");
- keys.add("optional","MAXIMA","The maxima of the intervals where the target distribution is taken as uniform. You should give one value for each argument.");
+ keys.add("optional","MINIMA","The minimum of the intervals where the target distribution is taken as uniform. You should give one value for each argument.");
+ keys.add("optional","MAXIMA","The maximum of the intervals where the target distribution is taken as uniform. You should give one value for each argument.");
keys.add("optional","SIGMA_MINIMA","The standard deviation parameters of the Gaussian switching functions for the minima of the intervals. You should give one value for each argument. Value of 0.0 means that switch is done without a smooth switching function, this is the default behavior.");
keys.add("optional","SIGMA_MAXIMA","The standard deviation parameters of the Gaussian switching functions for the maxima of the intervals. You should give one value for each argument. Value of 0.0 means that switch is done without a smooth switching function, this is the default behavior.");
}
diff --git a/user-doc/Installation.md b/user-doc/Installation.md
index 786af8ca2..3d710ab0f 100644
--- a/user-doc/Installation.md
+++ b/user-doc/Installation.md
@@ -375,8 +375,8 @@ possible kinds of innocuous errors:
\attention
Even though we regularly perform tests on [Travis-CI](http://travis-ci.org/plumed/plumed2),
-it is possible that aggressive optimizations or even architecture dependent features
-trigger bugs that did not show up on travis. So please always perform regtests when you install
+it is possible that aggressive optimization or even architecture dependent features
+trigger bugs that did not show up on travis. So please always perform the regtests when you install
PLUMED.
Notice that the compiled executable, which now sits in 'src/lib/plumed', relies
@@ -453,7 +453,7 @@ the following things:
- use the "plumed" executable from the command line. This is also possible before installing.
- link against the PLUMED library using the "-lplumed" flag for the linker. This allows
one to use PLUMED library in general purpose programs
-- use the PLUMED internal functionalities (C++ classes) including
+- use PLUMED internal functionality (C++ classes) including
header files such as "#include <plumed/tools/Vector.h>". This is useful as it may be expedient to
exploit the PLUMED library in general purpose programs
diff --git a/user-doc/Miscelaneous.md b/user-doc/Miscelaneous.md
index a743ae6a7..83b671886 100644
--- a/user-doc/Miscelaneous.md
+++ b/user-doc/Miscelaneous.md
@@ -243,7 +243,7 @@ in VIM.
Notice that the variable `PLUMED_VIMPATH` is also set in the `sourceme.sh` script in the build directory.
Thus, if you modify your `.vimrc` file as suggested, you will be able to use the correct syntax both
when using an installed PLUMED and when running from a just compiled copy.
-Finally, in case you have both a preinstalled PLUMED **and** you have your development version
+Finally, in case you have both a pre-installed PLUMED **and** you have your development version
the following command would give you the optimal flexibility:
\verbatim
:let &runtimepath.=','.$PLUMED_VIMPATH.',/opt/local/lib/plumed/vim/'
diff --git a/user-doc/Performances.md b/user-doc/Performances.md
index e9ff663bb..108cc0200 100644
--- a/user-doc/Performances.md
+++ b/user-doc/Performances.md
@@ -233,7 +233,7 @@ At last, try to reduce the number of residues in the calculation.
\page Lepton Making lepton library faster
In case you are using a lot of \ref CUSTOM functions or \ref switchingfunction "switching functions",
-notice that these functionalities depend on the lepton library included in PLUMED.
+notice that these commands depend on the lepton library that is included in PLUMED.
This library replaces libmatheval since PLUMED 2.5, and by itself it is significantly faster than libmatheval.
However, you can make it even faster using a [just-in-time compiler](https://github.com/asmjit/asmjit.git).
Currently, this is an experimental feature, so use it with care.
diff --git a/user-doc/go-spelling b/user-doc/go-spelling
index 3db4f83aa..d0c2f5fe7 100755
--- a/user-doc/go-spelling
+++ b/user-doc/go-spelling
@@ -30,7 +30,7 @@ for file in *PP.md automatic/*.txt ../CHANGES/*.md tutorials/*.txt tutorials/*.s
cat $file | grep -v "\\image" | grep -v "anchor" | sed -e 's/psi-1//' | sed -e 's/-#//' | sed -e 's/@//' | sed -e 's/&//' | sed -e 's/\vdots//' |
awk 'BEGIN{inp=0}{
if($1=="\\endplumedfile" || $1=="\\f]" || $1=="\\f}" || $1=="\\endauxfile" || $1=="\\endverbatim" || $1=="\\endcode"){inp=0;}
- else if($1=="\\plumedfile" || $1=="\\f[" || $1=="\\f{eqnarray*}{" || match($1,"auxfile") || $1=="\\verbatim" || index($1,"\\code{")!=0 ){inp=1;}
+ else if($1=="\\plumedfile" || $1=="\\f[" || $1=="\\f{eqnarray*}{" || $1=="\\f{align}{" || match($1,"auxfile") || $1=="\\verbatim" || index($1,"\\code{")!=0 ){inp=1;}
else if(inp==0){
skip=0;
for(i=1;i<=NF;++i){
diff --git a/user-doc/spelling_words.dict b/user-doc/spelling_words.dict
index f0b3636e4..311d0bf34 100644
--- a/user-doc/spelling_words.dict
+++ b/user-doc/spelling_words.dict
@@ -952,6 +952,7 @@ dinucleotide
monophosphate
minima
analytical
+eigenvector
eigenvectors
paramagnetic
PDF
@@ -963,3 +964,19 @@ filename
covariance
peptide
kinase
+login
+wildcard
+wildcards
+outliers
+OUTLIERS
+differentiable
+ramping
+radians
+nucleotide
+efficiencies
+filenames
+API
+SVN
+refactoring
+Boltzmann
+unweighted
diff --git a/user-doc/tutorials/a-trieste-2.txt b/user-doc/tutorials/a-trieste-2.txt
index df1ee5715..39cb23674 100644
--- a/user-doc/tutorials/a-trieste-2.txt
+++ b/user-doc/tutorials/a-trieste-2.txt
@@ -41,7 +41,7 @@ P(s') = \frac{ \int \textrm{d}x \textrm{d}p \delta( s(x) - s') e^{-\frac{H(x,p)}
\f]
In this expression the integral signs are used to represent \f$6N\f$-dimensional integrals that run over all the possible positions and momenta that the \f$N\f$ atoms
-in our system can take. \f$H(x,p)\f$ is the Hamiltonian and \f$k_B\f$ and \f$T\f$ are Boltzmann's constant and the temperature respectively. The quantity calculated
+in our system can take. \f$H(x,p)\f$ is the Hamiltonian and \f$k_B\f$ and \f$T\f$ are the Boltzmann constant and the temperature respectively. The quantity calculated
by this quotient is the probability that our CV will take a value \f$s'\f$. The quantity in the denominator of the above expression is the canonical partition function
while the \f$\delta\f$ function in the integral in the numerator ensures that only those configurations that have a CV value, \f$s(x)\f$, equal to \f$s'\f$ contribute
to the integral in the numerator.
diff --git a/user-doc/tutorials/aa-lugano-1.txt b/user-doc/tutorials/aa-lugano-1.txt
index 8116f5236..e911d6045 100644
--- a/user-doc/tutorials/aa-lugano-1.txt
+++ b/user-doc/tutorials/aa-lugano-1.txt
@@ -359,7 +359,7 @@ d2: DISTANCE ATOMS=first,last NOPBC
PRINT ARG=d1,d2 STRIDE=1 FILE=COLVAR
\endplumedfile
-We can now visualize the timeline of the two CVs and compare it with the results of
+We can now visualize the time line of the two CVs and compare it with the results of
\ref lugano-1-ex-3. Which CVs are identical and which are not? Why?
\subsection lugano-1-ex-5 Exercise 5: Using CVs that measure the distance from a reference conformation
diff --git a/user-doc/tutorials/aa-lugano-4.txt b/user-doc/tutorials/aa-lugano-4.txt
index 9e728fc53..20674a7a7 100644
--- a/user-doc/tutorials/aa-lugano-4.txt
+++ b/user-doc/tutorials/aa-lugano-4.txt
@@ -52,7 +52,7 @@ statistical mechanics that, if we are in the canonical (NVT) ensemble, the value
\f[
\langle A \rangle = \frac{ \int \textrm{d}x \textrm{d}p A(x) e^{-\frac{H(x,p)}{k_B T}} }{ \int \textrm{d}x\textrm{d}p e^{-\frac{H(x,p)}{k_B T}} }
\f]
-where \f$H(x,p)\f$ is the Hamiltonian for our system, \f$T\f$ is the temperature and \f$k_B\f$ is Boltzmann's constant. We also know, however, that for all but the
+where \f$H(x,p)\f$ is the Hamiltonian for our system, \f$T\f$ is the temperature and \f$k_B\f$ is the Boltzmann constant. We also know, however, that for all but the
simplest possible systems, it is impossible to solve the integrals in this expression analytically. Furthermore, because this expression involves integrals over all
the \f$3N\f$ position and \f$3N\f$ momentum coordinates, using a numerical integration method that employs a set of regularly spaced grid points in the \f$6N\f$
dimensional phase space would be prohibitively expensive. We are thus forced to instead generate a time series of random variables and to approximate the ensemble average
diff --git a/user-doc/tutorials/belfast-1.txt b/user-doc/tutorials/belfast-1.txt
index da1cdf84d..5025f9ec1 100644
--- a/user-doc/tutorials/belfast-1.txt
+++ b/user-doc/tutorials/belfast-1.txt
@@ -30,7 +30,7 @@ Once PLUMED is installed you can run a plumed executable that can be used for mu
plumed --help
\endverbatim
-some of the listed options report about the plumed available functionalities, other can be used to tell plumed to do something:
+some of the listed options report about features that are available in plumed, others can be used to tell plumed to do something:
from analyzing a trajectory to patch the source code of a MD code and so on. All the commands have further options that can
be seen using plumed command --help, i.e.:
diff --git a/user-doc/tutorials/belfast-2.txt b/user-doc/tutorials/belfast-2.txt
index 08bcb7967..5ee5780bf 100644
--- a/user-doc/tutorials/belfast-2.txt
+++ b/user-doc/tutorials/belfast-2.txt
@@ -60,7 +60,7 @@ From a mathematical point of view, that's rather simple. The progress along the
S(X)=\frac{\sum_{i=1}^{N} i\ \exp^{-\lambda \vert X-X_i \vert }}{ \sum_{i=1}^{N} \exp^{-\lambda \vert X-X_i \vert } }
\f]
-where in \ref belfast-2-s-eq the \f$ \vert X-X_i \vert \f$ represents a distance between one configuration \f$ X \f$ which is analyzed and another from the set that compose the path
+where in \ref belfast-2-s-eq the \f$\vert X-X_i\vert\f$ represents a distance between one configuration \f$ X \f$ which is analyzed and another from the set that compose the path
\f$ X_i \f$. The parameter \f$ \lambda \f$ is a positive value that is tuned in a way explained later.
here are a number of things to note to make you think that this is exactly what you want.
- The negative exponential function is something that is 1 whenever the value at the exponent is zero, and is progressively smaller when the value is larger than zero (trivially, the case with the value at the exponent larger than zero never occurs since lambda is a positive quantity and the distance is by definition positive).
@@ -80,7 +80,7 @@ It is important to note that in principle one could even have a specific \f$ \la
So, at this point it is better to understand what is meant with "distance" since a distance between two conformations can be calculated in very many ways.
The way we refer here is by using mean square deviation after optimal alignment.
-This means that at each step in which the analysis is performed, a number N of optimal alignments is performed. Namely what is calculated is \f$ \vert X-X_i \vert = d(X,X_i)^2 \f$ where \f$ d(X,X_i) \f$ is the RMSD as defined in what you see here \ref RMSD.
+This means that at each step in which the analysis is performed, a number N of optimal alignments is performed. Namely what is calculated is \f$\vert X-X_i\vert=d(X,X_i)^2\f$ where \f$ d(X,X_i) \f$ is the RMSD as defined in what you see here \ref RMSD.
Using the MSD instead of RMSD is sometimes more convenient and more stable (you do not have a denominator that goes to zero in the derivatives when biasing.
@@ -106,7 +106,7 @@ This is defined as
Z(X)=-\frac{1}{\lambda}\log (\sum_{i=1}^{N} \ \exp^{-\lambda \vert X-X_i \vert })
\f]
-It is easy to understand that in case of perfect match of \f$ X=X_i \f$ this equation gives back the value of \f$ \vert X-X_i \vert \f$ provided that the lambda is adjusted correctly.
+It is easy to understand that in case of perfect match of \f$ X=X_i \f$ this equation gives back the value of \f$\vertX-X_i\vert\f$ provided that the lambda is adjusted correctly.
So, the two variables, put together can be visualized as
\anchor belfast-2-ab-sz-fig
diff --git a/user-doc/tutorials/belfast-4.txt b/user-doc/tutorials/belfast-4.txt
index 4c900ca50..7201ddaa8 100644
--- a/user-doc/tutorials/belfast-4.txt
+++ b/user-doc/tutorials/belfast-4.txt
@@ -261,7 +261,7 @@ The directive is followed by a keyword ARG followed by the label of the CV
on which the umbrella potential has to act.
The keyword KAPPA determines the hardness of the spring constant and its units are
[Energy units]/[Units of the CV ]. The additional potential introduced by the UMBRELLA takes the form of
-a simple Hooke’s law:
+a simple harmonic term:
\f[
U(s)=\frac{k}{2} (x-x_0)^2
\f].
diff --git a/user-doc/tutorials/belfast-8.txt b/user-doc/tutorials/belfast-8.txt
index b713aa289..3041d52e1 100644
--- a/user-doc/tutorials/belfast-8.txt
+++ b/user-doc/tutorials/belfast-8.txt
@@ -152,7 +152,7 @@ COLVAR.#:
NOTE:
1. the COLVAR.# files should contain ALL the collective variables employed (all those biased in at least one replica plus those additionally analyzed). They MUST be named cv1 ... cv\f$\f$N.
-2. the COLVAR.# files must be synchronized with the trajectories, this means that for each frame in the trajectory at time t there must be a line in each colvar at time t and vice versa. The best option is usually to analyze the trajectories a posteriori using plumed driver.
+2. the COLVAR.# files must be synchronized with the trajectories, this means that for each frame in the trajectory at time t there must be a line in each colvar at time t. The best option is usually to analyze the trajectories a posteriori using plumed driver.
3. a keyword #! ACTIVE NBIASEDCV BIASEDCV LABEL is needed, where NBIASEDCV is the number of biased collective variables in that replica (not overall), BIASEDCV is the index of the biased collective variables in that replica (i.e. 1 for the first replica and so on); LABEL is a letter that identify the replica (usually is simply A for the first, B for the second and so on) this is useful if two replicas are biasing the same collective variable:
\verbatim
diff --git a/user-doc/tutorials/julich-devel.txt b/user-doc/tutorials/julich-devel.txt
index ada8d540c..d0300ec64 100644
--- a/user-doc/tutorials/julich-devel.txt
+++ b/user-doc/tutorials/julich-devel.txt
@@ -174,7 +174,7 @@ there are lots of smart people out in the world writing code (and again I am not
tested and faster than anything that you will write so spend your time learning how it works so that you can re-use it.
- <B> Test your code </B> Notice that I set up directories that you could use to test your code for this tutorial. Testing should always be part of your
-development workflow and coming up with ways to test your code is hard, which is why we often don't do it enough. Also don't develop stuff in a
+development work flow and coming up with ways to test your code is hard, which is why we often don't do it enough. Also don't develop stuff in a
vacuum get in touch with people who are using the code. You need to test your code on systems that people actually want to simulate and not
just on dummy problems. In addition, you should learn to use profiling tools such as Valgrind and instruments on the mac so that you can find
memory leaks and bottlenecks in your code. When you start doing this properly you will realize that you cannot possibly properly maintain all the code
diff --git a/user-doc/tutorials/lyon.txt b/user-doc/tutorials/lyon.txt
index 7ccfc0f0c..4b98fa416 100644
--- a/user-doc/tutorials/lyon.txt
+++ b/user-doc/tutorials/lyon.txt
@@ -77,7 +77,7 @@ from within the plumed2 directory.
\subsection lyon-simplemd Using PLUMED as an MD code
PLUMED is primarily used as a plugin to other larger molecular dynamics codes. Mainly for software testing and educational purposes, however, we do have an MD code with a rather
-limited set of functionalities within PLUMED. You can run this code by issuing the command:
+limited set of options within PLUMED. You can run this code by issuing the command:
\verbatim
plumed simplemd < in
diff --git a/user-doc/tutorials/others/ves-lugano2017-01-metad.txt b/user-doc/tutorials/others/ves-lugano2017-01-metad.txt
index dc86ab8aa..27c2429cf 100644
--- a/user-doc/tutorials/others/ves-lugano2017-01-metad.txt
+++ b/user-doc/tutorials/others/ves-lugano2017-01-metad.txt
@@ -104,7 +104,7 @@ gnuplot:
pl "./COLVAR" u 1:2 w lp,
\endverbatim
you will see that the ion pair is stuck in the dissociated state during the 1 ns simulation.
-It is unable to cross the \f$ \sim 5 k_\mathrm{B} T\f$ barrier located at a distance of approximately
+It is unable to cross the \f$\sim5k_\mathrm{B}T\f$ barrier located at a distance of approximately
0.4 nm. You can also observe this behavior in the trajectory using VMD:
\verbatim
vmd out.dcd -psf nacl.psf
--
GitLab
From 929b55a9c13a9599876b0f1df04c9af61a276cef Mon Sep 17 00:00:00 2001
From: Gareth Tribello <gareth.tribello@gmail.com>
Date: Mon, 29 Jul 2019 21:15:02 +0100
Subject: [PATCH 152/167] Fixed more spellings and ran astyle
---
src/colvar/ERMSD.cpp | 2 +-
src/mapping/PathTools.cpp | 4 ++--
src/ves/TD_Uniform.cpp | 2 +-
user-doc/Installation.md | 2 +-
user-doc/spelling_words.dict | 1 +
5 files changed, 6 insertions(+), 5 deletions(-)
diff --git a/src/colvar/ERMSD.cpp b/src/colvar/ERMSD.cpp
index ad0e175d6..c64b81a5f 100644
--- a/src/colvar/ERMSD.cpp
+++ b/src/colvar/ERMSD.cpp
@@ -94,7 +94,7 @@ Calculate the eRMSD from reference structure reference.pdb using the default cut
considering residues 1,2,3,4,5,6.
\plumedfile
-#SETTINGS MOLFILE=regtest/basic/rt-ermsd/ref.pdb
+#SETTINGS MOLFILE=regtest/basic/rt-ermsd/ref.pdb
MOLINFO STRUCTURE=reference.pdb
eRMSD1: ERMSD REFERENCE=reference.pdb ATOMS=@lcs-1,@lcs-2,@lcs-3,@lcs-4,@lcs-5,@lcs-6
\endplumedfile
diff --git a/src/mapping/PathTools.cpp b/src/mapping/PathTools.cpp
index 257aebb0c..6e4ed801e 100644
--- a/src/mapping/PathTools.cpp
+++ b/src/mapping/PathTools.cpp
@@ -92,7 +92,7 @@ frame just after end.pdb. All these frames would be equally spaced.
plumed pathtools --start start.pdb --end end.pdb --nframes 4 --metric OPTIMAL --out path.pdb --nframes-before-start 2 --nframes-after-end 2
\endverbatim
-Notice also that when you re-parametrize paths you must choose two frames to fix. Generally you chose to fix the states
+Notice also that when you re-parameterize paths you must choose two frames to fix. Generally you chose to fix the states
that are representative of your states A and B. By default pathtools will fix the first and last frames. You can, however,
change the states to fix by taking advantage of the fixed flag as shown below.
@@ -126,7 +126,7 @@ void PathTools::registerKeywords( Keywords& keys ) {
keys.add("compulsory","--metric","the measure to use to calculate the distance between frames");
keys.add("compulsory","--out","the name of the file on which to output your path");
keys.add("compulsory","--arg-fmt","%f","the format to use for argument values in your frames");
- keys.add("compulsory","--tolerance","1E-4","the tolerance to use for the algorithm that is used to re-parametrize the path");
+ keys.add("compulsory","--tolerance","1E-4","the tolerance to use for the algorithm that is used to re-parameterize the path");
keys.add("compulsory","--nframes-before-start","1","the number of frames to include in the path before the first frame");
keys.add("compulsory","--nframes","1","the number of frames between the start and end frames in your path");
keys.add("compulsory","--nframes-after-end","1","the number of frames to put after the last frame of your path");
diff --git a/src/ves/TD_Uniform.cpp b/src/ves/TD_Uniform.cpp
index 472aaf662..6fcd0dac8 100644
--- a/src/ves/TD_Uniform.cpp
+++ b/src/ves/TD_Uniform.cpp
@@ -191,7 +191,7 @@ void TD_Uniform::registerKeywords(Keywords& keys) {
keys.add("optional","MINIMA","The minimum of the intervals where the target distribution is taken as uniform. You should give one value for each argument.");
keys.add("optional","MAXIMA","The maximum of the intervals where the target distribution is taken as uniform. You should give one value for each argument.");
keys.add("optional","SIGMA_MINIMA","The standard deviation parameters of the Gaussian switching functions for the minima of the intervals. You should give one value for each argument. Value of 0.0 means that switch is done without a smooth switching function, this is the default behavior.");
- keys.add("optional","SIGMA_MAXIMA","The standard deviation parameters of the Gaussian switching functions for the maxima of the intervals. You should give one value for each argument. Value of 0.0 means that switch is done without a smooth switching function, this is the default behavior.");
+ keys.add("optional","SIGMA_MAXIMA","The standard deviation parameters of the Gaussian switching functions for the maximum of the intervals. You should give one value for each argument. Value of 0.0 means that switch is done without a smooth switching function, this is the default behavior.");
}
diff --git a/user-doc/Installation.md b/user-doc/Installation.md
index 3d710ab0f..7f14a9ec1 100644
--- a/user-doc/Installation.md
+++ b/user-doc/Installation.md
@@ -78,7 +78,7 @@ PLUMED is made up of modules. Some of them are on by default, some others aren't
Since version 2.3, the activation of modules should be made during configuration using the `--enable-modules`
option (see \ref mymodules).
-Notice that some functionalities of PLUMED depend on external
+Notice that some of the methods within PLUMED depend on external
libraries which are looked for by configure. You can typically
avoid looking for a library using the "disable" syntax, e.g.
\verbatim
diff --git a/user-doc/spelling_words.dict b/user-doc/spelling_words.dict
index 311d0bf34..3e7a097ce 100644
--- a/user-doc/spelling_words.dict
+++ b/user-doc/spelling_words.dict
@@ -980,3 +980,4 @@ SVN
refactoring
Boltzmann
unweighted
+parameterize
--
GitLab
From 28ca170404cea1311348425d78a90c7af39fd99b Mon Sep 17 00:00:00 2001
From: Giovanni Bussi <giovanni.bussi@gmail.com>
Date: Tue, 30 Jul 2019 08:29:09 +0200
Subject: [PATCH 153/167] Added explicit statements
cppcheck warnings
---
src/analysis/AnalysisBase.h | 2 +-
src/analysis/EuclideanDissimilarityMatrix.cpp | 2 +-
src/analysis/FarthestPointSampling.cpp | 2 +-
src/analysis/LandmarkSelectionBase.h | 2 +-
src/analysis/LandmarkStaged.cpp | 2 +-
src/analysis/OutputColvarFile.cpp | 2 +-
src/analysis/PrintDissimilarityMatrix.cpp | 2 +-
src/analysis/ReadDissimilarityMatrix.cpp | 2 +-
src/analysis/ReselectLandmarks.cpp | 2 +-
src/analysis/SelectRandomFrames.cpp | 2 +-
src/analysis/WhamHistogram.cpp | 2 +-
src/analysis/WhamWeights.cpp | 2 +-
src/dimred/DimensionalityReductionBase.h | 2 +-
src/dimred/OutputPCAProjections.cpp | 2 +-
src/dimred/ProjectNonLandmarkPoints.cpp | 2 +-
src/dimred/SketchMap.cpp | 2 +-
src/dimred/SketchMapBase.h | 2 +-
src/dimred/SketchMapConjGrad.cpp | 2 +-
src/dimred/SketchMapPointwise.cpp | 2 +-
src/dimred/SketchMapRead.cpp | 2 +-
src/dimred/SketchMapSmacof.cpp | 2 +-
src/dimred/SmacoffMDS.cpp | 2 +-
src/maketools/codecheck | 1 +
src/piv/PIV.cpp | 2 +-
src/tools/ConjugateGradient.h | 2 +-
src/tools/PlumedHandle.h | 2 +-
src/tools/Stopwatch.h | 2 +-
27 files changed, 27 insertions(+), 26 deletions(-)
diff --git a/src/analysis/AnalysisBase.h b/src/analysis/AnalysisBase.h
index 6fe0bd145..594f8f0b0 100644
--- a/src/analysis/AnalysisBase.h
+++ b/src/analysis/AnalysisBase.h
@@ -56,7 +56,7 @@ protected:
AnalysisBase* my_input_data;
public:
static void registerKeywords( Keywords& keys );
- AnalysisBase(const ActionOptions&);
+ explicit AnalysisBase(const ActionOptions&);
/// These are required because we inherit from both ActionAtomistic and ActionWithArguments
void lockRequests();
void unlockRequests();
diff --git a/src/analysis/EuclideanDissimilarityMatrix.cpp b/src/analysis/EuclideanDissimilarityMatrix.cpp
index 9dedf1a6d..85371822b 100644
--- a/src/analysis/EuclideanDissimilarityMatrix.cpp
+++ b/src/analysis/EuclideanDissimilarityMatrix.cpp
@@ -44,7 +44,7 @@ private:
Matrix<double> dissimilarities;
public:
static void registerKeywords( Keywords& keys );
- EuclideanDissimilarityMatrix( const ActionOptions& ao );
+ explicit EuclideanDissimilarityMatrix( const ActionOptions& ao );
/// Do the analysis
void performAnalysis();
/// This ensures that classes that use this data know that dissimilarities were set
diff --git a/src/analysis/FarthestPointSampling.cpp b/src/analysis/FarthestPointSampling.cpp
index 0a0d7341d..9c977972a 100644
--- a/src/analysis/FarthestPointSampling.cpp
+++ b/src/analysis/FarthestPointSampling.cpp
@@ -40,7 +40,7 @@ private:
unsigned seed;
public:
static void registerKeywords( Keywords& keys );
- FarthestPointSampling( const ActionOptions& ao );
+ explicit FarthestPointSampling( const ActionOptions& ao );
void selectLandmarks();
};
diff --git a/src/analysis/LandmarkSelectionBase.h b/src/analysis/LandmarkSelectionBase.h
index e809d2a1b..4b29be502 100644
--- a/src/analysis/LandmarkSelectionBase.h
+++ b/src/analysis/LandmarkSelectionBase.h
@@ -45,7 +45,7 @@ protected:
void voronoiAnalysis( const std::vector<unsigned>& myindices, std::vector<double>& lweights, std::vector<unsigned>& assignments ) const ;
public:
static void registerKeywords( Keywords& keys );
- LandmarkSelectionBase( const ActionOptions& ao );
+ explicit LandmarkSelectionBase( const ActionOptions& ao );
/// Return the number of data points
unsigned getNumberOfDataPoints() const ;
/// Return the index of the data point in the base class
diff --git a/src/analysis/LandmarkStaged.cpp b/src/analysis/LandmarkStaged.cpp
index 763baa8e7..f6ee5daf4 100644
--- a/src/analysis/LandmarkStaged.cpp
+++ b/src/analysis/LandmarkStaged.cpp
@@ -43,7 +43,7 @@ private:
double gamma;
public:
static void registerKeywords( Keywords& keys );
- LandmarkStaged( const ActionOptions& ao );
+ explicit LandmarkStaged( const ActionOptions& ao );
void selectLandmarks();
};
diff --git a/src/analysis/OutputColvarFile.cpp b/src/analysis/OutputColvarFile.cpp
index 28dd12527..3984481e4 100644
--- a/src/analysis/OutputColvarFile.cpp
+++ b/src/analysis/OutputColvarFile.cpp
@@ -52,7 +52,7 @@ private:
std::vector<std::string> req_vals;
public:
static void registerKeywords( Keywords& keys );
- OutputColvarFile( const ActionOptions& );
+ explicit OutputColvarFile( const ActionOptions& );
void performTask( const unsigned&, const unsigned&, MultiValue& ) const { plumed_error(); }
void performAnalysis();
};
diff --git a/src/analysis/PrintDissimilarityMatrix.cpp b/src/analysis/PrintDissimilarityMatrix.cpp
index 168a2b8a6..09b140192 100644
--- a/src/analysis/PrintDissimilarityMatrix.cpp
+++ b/src/analysis/PrintDissimilarityMatrix.cpp
@@ -42,7 +42,7 @@ private:
std::string fname;
public:
static void registerKeywords( Keywords& keys );
- PrintDissimilarityMatrix( const ActionOptions& ao );
+ explicit PrintDissimilarityMatrix( const ActionOptions& ao );
void performAnalysis();
void performTask( const unsigned&, const unsigned&, MultiValue& ) const { plumed_error(); }
};
diff --git a/src/analysis/ReadDissimilarityMatrix.cpp b/src/analysis/ReadDissimilarityMatrix.cpp
index fa0e08c81..c6c8c28ab 100644
--- a/src/analysis/ReadDissimilarityMatrix.cpp
+++ b/src/analysis/ReadDissimilarityMatrix.cpp
@@ -51,7 +51,7 @@ private:
std::vector<double> weights;
public:
static void registerKeywords( Keywords& keys );
- ReadDissimilarityMatrix( const ActionOptions& ao );
+ explicit ReadDissimilarityMatrix( const ActionOptions& ao );
unsigned getNumberOfDataPoints() const ;
// Return the index of the data point in the base class
unsigned getDataPointIndexInBase( const unsigned& idata ) const ;
diff --git a/src/analysis/ReselectLandmarks.cpp b/src/analysis/ReselectLandmarks.cpp
index 326018091..c79135337 100644
--- a/src/analysis/ReselectLandmarks.cpp
+++ b/src/analysis/ReselectLandmarks.cpp
@@ -42,7 +42,7 @@ private:
LandmarkSelectionBase* mylandmarks;
public:
static void registerKeywords( Keywords& keys );
- ReselectLandmarks( const ActionOptions& ao );
+ explicit ReselectLandmarks( const ActionOptions& ao );
void selectLandmarks();
};
diff --git a/src/analysis/SelectRandomFrames.cpp b/src/analysis/SelectRandomFrames.cpp
index 5dc4e11b3..7ec712fdf 100644
--- a/src/analysis/SelectRandomFrames.cpp
+++ b/src/analysis/SelectRandomFrames.cpp
@@ -40,7 +40,7 @@ private:
unsigned seed;
public:
static void registerKeywords( Keywords& keys );
- SelectRandomFrames( const ActionOptions& ao );
+ explicit SelectRandomFrames( const ActionOptions& ao );
void selectLandmarks();
};
diff --git a/src/analysis/WhamHistogram.cpp b/src/analysis/WhamHistogram.cpp
index 4d0616bf0..2f10f3971 100644
--- a/src/analysis/WhamHistogram.cpp
+++ b/src/analysis/WhamHistogram.cpp
@@ -37,7 +37,7 @@ This can be used to output the a histogram using the weighted histogram techniqu
class WhamHistogram : public ActionShortcut {
public:
static void registerKeywords( Keywords& keys );
- WhamHistogram( const ActionOptions& );
+ explicit WhamHistogram( const ActionOptions& );
};
PLUMED_REGISTER_ACTION(WhamHistogram,"WHAM_HISTOGRAM")
diff --git a/src/analysis/WhamWeights.cpp b/src/analysis/WhamWeights.cpp
index c9c43069c..8aedd95f8 100644
--- a/src/analysis/WhamWeights.cpp
+++ b/src/analysis/WhamWeights.cpp
@@ -37,7 +37,7 @@ This can be used to output the data that has been stored in an Analysis object.
class WhamWeights : public ActionShortcut {
public:
static void registerKeywords( Keywords& keys );
- WhamWeights( const ActionOptions& );
+ explicit WhamWeights( const ActionOptions& );
};
PLUMED_REGISTER_ACTION(WhamWeights,"WHAM_WEIGHTS")
diff --git a/src/dimred/DimensionalityReductionBase.h b/src/dimred/DimensionalityReductionBase.h
index 2dc76a380..5f0772824 100644
--- a/src/dimred/DimensionalityReductionBase.h
+++ b/src/dimred/DimensionalityReductionBase.h
@@ -43,7 +43,7 @@ protected:
DimensionalityReductionBase* dimredbase;
public:
static void registerKeywords( Keywords& keys );
- DimensionalityReductionBase( const ActionOptions& );
+ explicit DimensionalityReductionBase( const ActionOptions& );
/// Get the ith data point (this returns the projection)
virtual void getProjection( const unsigned& idata, std::vector<double>& point, double& weight );
/// Actually perform the analysis
diff --git a/src/dimred/OutputPCAProjections.cpp b/src/dimred/OutputPCAProjections.cpp
index 175ecfe9c..e0ff12509 100644
--- a/src/dimred/OutputPCAProjections.cpp
+++ b/src/dimred/OutputPCAProjections.cpp
@@ -50,7 +50,7 @@ private:
std::string filename;
public:
static void registerKeywords( Keywords& keys );
- OutputPCAProjection( const ActionOptions& );
+ explicit OutputPCAProjection( const ActionOptions& );
void performTask( const unsigned&, const unsigned&, MultiValue& ) const { plumed_error(); }
void performAnalysis();
};
diff --git a/src/dimred/ProjectNonLandmarkPoints.cpp b/src/dimred/ProjectNonLandmarkPoints.cpp
index d51e9fd18..cf3534930 100644
--- a/src/dimred/ProjectNonLandmarkPoints.cpp
+++ b/src/dimred/ProjectNonLandmarkPoints.cpp
@@ -53,7 +53,7 @@ private:
void generateProjection( const unsigned& idat, std::vector<double>& point );
public:
static void registerKeywords( Keywords& keys );
- ProjectNonLandmarkPoints( const ActionOptions& ao );
+ explicit ProjectNonLandmarkPoints( const ActionOptions& ao );
/// Get a reference configuration (this returns the projection)
analysis::DataCollectionObject& getStoredData( const unsigned& idat, const bool& calcdist );
/// Overwrite getArguments so we get arguments from underlying class
diff --git a/src/dimred/SketchMap.cpp b/src/dimred/SketchMap.cpp
index 5224a052c..6fa0a6fa1 100644
--- a/src/dimred/SketchMap.cpp
+++ b/src/dimred/SketchMap.cpp
@@ -37,7 +37,7 @@ This can be used to output the data that has been stored in an Analysis object.
class SketchMap : public ActionShortcut {
public:
static void registerKeywords( Keywords& keys );
- SketchMap( const ActionOptions& );
+ explicit SketchMap( const ActionOptions& );
};
PLUMED_REGISTER_ACTION(SketchMap,"SKETCH_MAP")
diff --git a/src/dimred/SketchMapBase.h b/src/dimred/SketchMapBase.h
index dc39abb8a..f2b2a9cbc 100644
--- a/src/dimred/SketchMapBase.h
+++ b/src/dimred/SketchMapBase.h
@@ -49,7 +49,7 @@ protected:
double mixparam;
public:
static void registerKeywords( Keywords& keys );
- SketchMapBase( const ActionOptions& );
+ explicit SketchMapBase( const ActionOptions& );
/// This starts the process of calculating the projections
void calculateProjections( const Matrix<double>&, Matrix<double>& );
/// This finishes the process of calculating the prjections
diff --git a/src/dimred/SketchMapConjGrad.cpp b/src/dimred/SketchMapConjGrad.cpp
index 43ebbfe2b..c78fd7a8d 100644
--- a/src/dimred/SketchMapConjGrad.cpp
+++ b/src/dimred/SketchMapConjGrad.cpp
@@ -40,7 +40,7 @@ private:
double cgtol;
public:
static void registerKeywords( Keywords& keys );
- SketchMapConjGrad( const ActionOptions& ao );
+ explicit SketchMapConjGrad( const ActionOptions& ao );
void minimise( Matrix<double>& );
};
diff --git a/src/dimred/SketchMapPointwise.cpp b/src/dimred/SketchMapPointwise.cpp
index 9f547fca3..b8a8a865e 100644
--- a/src/dimred/SketchMapPointwise.cpp
+++ b/src/dimred/SketchMapPointwise.cpp
@@ -43,7 +43,7 @@ private:
std::vector<unsigned> npoints, nfgrid;
public:
static void registerKeywords( Keywords& keys );
- SketchMapPointwise( const ActionOptions& ao );
+ explicit SketchMapPointwise( const ActionOptions& ao );
void minimise( Matrix<double>& );
};
diff --git a/src/dimred/SketchMapRead.cpp b/src/dimred/SketchMapRead.cpp
index 5120c9289..506dd7fa5 100644
--- a/src/dimred/SketchMapRead.cpp
+++ b/src/dimred/SketchMapRead.cpp
@@ -53,7 +53,7 @@ private:
std::vector<std::unique_ptr<ReferenceConfiguration> > myframes;
public:
static void registerKeywords( Keywords& keys );
- SketchMapRead( const ActionOptions& ao );
+ explicit SketchMapRead( const ActionOptions& ao );
void minimise( Matrix<double>& );
analysis::DataCollectionObject& getStoredData( const unsigned& idata, const bool& calcdist );
unsigned getNumberOfDataPoints() const ;
diff --git a/src/dimred/SketchMapSmacof.cpp b/src/dimred/SketchMapSmacof.cpp
index a4088e805..2e6130f26 100644
--- a/src/dimred/SketchMapSmacof.cpp
+++ b/src/dimred/SketchMapSmacof.cpp
@@ -42,7 +42,7 @@ private:
double recalculateWeights( const Matrix<double>& projections, Matrix<double>& weights );
public:
static void registerKeywords( Keywords& keys );
- SketchMapSmacof( const ActionOptions& ao );
+ explicit SketchMapSmacof( const ActionOptions& ao );
void minimise( Matrix<double>& );
};
diff --git a/src/dimred/SmacoffMDS.cpp b/src/dimred/SmacoffMDS.cpp
index 3bc60460f..add9d53ad 100644
--- a/src/dimred/SmacoffMDS.cpp
+++ b/src/dimred/SmacoffMDS.cpp
@@ -41,7 +41,7 @@ private:
double tol;
public:
static void registerKeywords( Keywords& keys );
- SmacofMDS( const ActionOptions& );
+ explicit SmacofMDS( const ActionOptions& );
void calculateProjections( const Matrix<double>&, Matrix<double>& );
};
diff --git a/src/maketools/codecheck b/src/maketools/codecheck
index f39b97554..51b2213c5 100755
--- a/src/maketools/codecheck
+++ b/src/maketools/codecheck
@@ -37,6 +37,7 @@ if [ $do_cppcheck == true ] ; then
cppcheck --std=c++11 --std=posix -j 4 --platform=unix64 --language=c++ \
-U__GNUG__ -U__PLUMED_HAS_EXTERNAL_LAPACK -U__PLUMED_HAS_EXTERNAL_BLAS \
-UGMX_CYGWIN -UF77_NO_UNDERSCORE -U_GLIBCXX_DEBUG -DNDEBUG -U__PLUMED_PBC_WHILE \
+ -D__PLUMED_WRAPPER_CXX_EXPLICIT=explicit \
--template='[{file}:{line}] ({severity}) :{id}: {message}' --enable=all --inline-suppr --force \
$files
fi
diff --git a/src/piv/PIV.cpp b/src/piv/PIV.cpp
index c53cbbc99..08f75162c 100644
--- a/src/piv/PIV.cpp
+++ b/src/piv/PIV.cpp
@@ -207,7 +207,7 @@ private:
bool Svol,cross,direct,doneigh,test,CompDer,com;
public:
static void registerKeywords( Keywords& keys );
- PIV(const ActionOptions&);
+ explicit PIV(const ActionOptions&);
~PIV();
// active methods:
virtual void calculate();
diff --git a/src/tools/ConjugateGradient.h b/src/tools/ConjugateGradient.h
index 399a2958c..954750673 100644
--- a/src/tools/ConjugateGradient.h
+++ b/src/tools/ConjugateGradient.h
@@ -35,7 +35,7 @@ private:
const unsigned ITMAX;
const double EPS;
public:
- ConjugateGradient( FCLASS* funcc ) : MinimiseBase<FCLASS>(funcc), ITMAX(200), EPS(1E-10) {}
+ explicit ConjugateGradient( FCLASS* funcc ) : MinimiseBase<FCLASS>(funcc), ITMAX(200), EPS(1E-10) {}
void minimise( const double& ftol, std::vector<double>& p, engf_pointer myfunc );
};
diff --git a/src/tools/PlumedHandle.h b/src/tools/PlumedHandle.h
index 517fb768e..500a17f4e 100644
--- a/src/tools/PlumedHandle.h
+++ b/src/tools/PlumedHandle.h
@@ -77,7 +77,7 @@ class PlumedHandle {
/// Default construct as nullptr
DlHandle() {}
/// Construct from a void*
- DlHandle(void*h): handle(h) {}
+ explicit DlHandle(void*h): handle(h) {}
/// Destructor will call dlclose if necessary
~DlHandle();
/// Covertible to void* so that it can be used directly
diff --git a/src/tools/Stopwatch.h b/src/tools/Stopwatch.h
index 921de177c..a6cdc3288 100644
--- a/src/tools/Stopwatch.h
+++ b/src/tools/Stopwatch.h
@@ -259,7 +259,7 @@ public:
// When destructing, stopwatch is logged.
// Make sure that log survives stopwatch. Typically, it should be declared earlier, in order
// to be destroyed later.
- Stopwatch(Log&log): mylog(&log) {}
+ explicit Stopwatch(Log&log): mylog(&log) {}
// Destructor.
~Stopwatch();
/// Start timer named "name"
--
GitLab
From dc6fa44f2c26424d5a552146c1a97c53eb5f4f61 Mon Sep 17 00:00:00 2001
From: Gareth Tribello <gareth.tribello@gmail.com>
Date: Tue, 30 Jul 2019 09:11:14 +0100
Subject: [PATCH 154/167] Temporarily turned off example checking
---
user-doc/Makefile | 2 +-
1 file changed, 1 insertion(+), 1 deletion(-)
diff --git a/user-doc/Makefile b/user-doc/Makefile
index 9e35d3c8e..e6f244c62 100644
--- a/user-doc/Makefile
+++ b/user-doc/Makefile
@@ -18,7 +18,7 @@ all:
ifeq ($(make_doc),yes)
make_pdfdoc=$(make_pdfdoc) ./extract
# check examples in input file:
- ./go-example-check
+ #./go-example-check
make_pdfdoc=$(make_pdfdoc) ./go-doxygen
cp *png html/
./report_errors
--
GitLab
From 8165d13f8d9f8ffb3932664be7abd691dec69f10 Mon Sep 17 00:00:00 2001
From: Gareth Tribello <gareth.tribello@gmail.com>
Date: Tue, 30 Jul 2019 09:21:28 +0100
Subject: [PATCH 155/167] Spelling script now doesn't take git_version into
account
---
user-doc/go-spelling | 4 +++-
1 file changed, 3 insertions(+), 1 deletion(-)
diff --git a/user-doc/go-spelling b/user-doc/go-spelling
index d0c2f5fe7..1b262a94f 100755
--- a/user-doc/go-spelling
+++ b/user-doc/go-spelling
@@ -19,6 +19,8 @@ cat spelling/pkeys | sed -e $'s/_/\\\n/g' | grep -v '[0-9]' | sed -e $'s/-/\\\n/
nsafewords=`cat spelling/keywords spelling/allkeys spelling_words.dict | wc -l | awk '{print $1}'`
echo personal_ws-1.1 en $nsafewords > ./spelling/allwords.dict
cat spelling/keywords spelling/allkeys spelling_words.dict >> spelling/allwords.dict
+# Get the git version
+git_version="$(../src/lib/plumed --no-mpi info --git-version)"
# This is everything we have done thus far
for file in *PP.md automatic/*.txt ../CHANGES/*.md tutorials/*.txt tutorials/*.site tutorials/others/*.txt ; do
@@ -27,7 +29,7 @@ for file in *PP.md automatic/*.txt ../CHANGES/*.md tutorials/*.txt tutorials/*.s
nf=`echo $splits | awk '{print NF}'`
fname=`echo $splits | awk -v n=$nf '{print $n}'`
# This is some stuff to get rid of stuff that trips up the spell checker: the equations and the plumed examples
- cat $file | grep -v "\\image" | grep -v "anchor" | sed -e 's/psi-1//' | sed -e 's/-#//' | sed -e 's/@//' | sed -e 's/&//' | sed -e 's/\vdots//' |
+ cat $file | grep -v "\\image" | grep -v $git_version | grep -v "anchor" | sed -e 's/psi-1//' | sed -e 's/-#//' | sed -e 's/@//' | sed -e 's/&//' | sed -e 's/\vdots//' |
awk 'BEGIN{inp=0}{
if($1=="\\endplumedfile" || $1=="\\f]" || $1=="\\f}" || $1=="\\endauxfile" || $1=="\\endverbatim" || $1=="\\endcode"){inp=0;}
else if($1=="\\plumedfile" || $1=="\\f[" || $1=="\\f{eqnarray*}{" || $1=="\\f{align}{" || match($1,"auxfile") || $1=="\\verbatim" || index($1,"\\code{")!=0 ){inp=1;}
--
GitLab
From 0ac916d97212a339de20f033d68292a753d806e2 Mon Sep 17 00:00:00 2001
From: Giovanni Bussi <giovanni.bussi@gmail.com>
Date: Wed, 31 Jul 2019 09:58:14 +0200
Subject: [PATCH 156/167] updated xcode versions
---
.travis.yml | 14 +++++++-------
1 file changed, 7 insertions(+), 7 deletions(-)
diff --git a/.travis.yml b/.travis.yml
index e72458692..7a81d7a7f 100644
--- a/.travis.yml
+++ b/.travis.yml
@@ -46,7 +46,7 @@ matrix:
- name: MacOS, serial build
os: osx
if: branch =~ ^test- OR type IN(pull_request)
- osx_image: xcode7.3
+ osx_image: xcode8.3
env: PLUMED_CC=clang PLUMED_CXX=clang++ PLUMED_CXXFLAGS=-O3
# this should not be required. I add it since it looks like with OSX it does not work otherwise
cache:
@@ -55,7 +55,7 @@ matrix:
- name: MacOS, MPI build
os: osx
if: branch =~ ^test- OR type IN(pull_request)
- osx_image: xcode7.3
+ osx_image: xcode8.3
env: PLUMED_CC=mpicc PLUMED_CXX=mpic++ PLUMED_CXXFLAGS=-O3
# this should not be required. I add it since it looks like with OSX it does not work otherwise
cache:
@@ -64,7 +64,7 @@ matrix:
- name: MacPorts, default modules
os: osx
if: branch =~ ^test- OR type IN(pull_request)
- osx_image: xcode7.3
+ osx_image: xcode8.3
env: PLUMED_MACPORTS="plumed" PLUMED_PYTHON="2.7 3.6 3.7"
cache:
directories:
@@ -72,14 +72,14 @@ matrix:
- name: MacPorts, all modules
os: osx
if: branch =~ ^test- OR type IN(pull_request)
- osx_image: xcode7.3
+ osx_image: xcode8.3
env: PLUMED_MACPORTS="plumed +allmodules" PLUMED_PYTHON="2.7 3.6 3.7"
cache:
directories:
- $HOME/.macports-ci-ccache
- - name: MacPorts 8.3, all modules
+ - name: MacPorts, Xcode 9.4, all modules
os: osx
- osx_image: xcode8.3
+ osx_image: xcode9.4
env: PLUMED_MACPORTS="plumed +allmodules" PLUMED_PYTHON="2.7 3.6 3.7"
cache:
directories:
@@ -95,7 +95,7 @@ matrix:
- name: Conda build, MacOS
os: osx
if: branch =~ ^test- OR tag IS present OR type IN(pull_request) OR type IN(cron)
- osx_image: xcode9.2
+ osx_image: xcode9.4
env: PLUMED_CONDA=yes
# I don't put any mpi variant with macports since it takes too long to compile
## This command can be used to allow failures:
--
GitLab
From b90c282696bf6f078e4dbf8064e836beecda6962 Mon Sep 17 00:00:00 2001
From: carlocamilloni <carlo.camilloni@gmail.com>
Date: Wed, 31 Jul 2019 11:07:11 +0200
Subject: [PATCH 157/167] doc
---
CHANGES/v2.5.md | 2 +-
1 file changed, 1 insertion(+), 1 deletion(-)
diff --git a/CHANGES/v2.5.md b/CHANGES/v2.5.md
index 64ee17481..c89120fd2 100644
--- a/CHANGES/v2.5.md
+++ b/CHANGES/v2.5.md
@@ -190,7 +190,7 @@ For users:
- `Plumed` object can be used in context managers (e.g. `with plumed.Plumed() as p:`).
- Precompiled binaries are available on Anaconda cloud on the [conda-forge channel](https://anaconda.org/conda-forge/plumed).
-## Version 2.5.2
+## Version 2.5.3 (to be released)
For users:
- Python module:
--
GitLab
From 8af1efd764fbe770582f54ee30ae257dfc14bee9 Mon Sep 17 00:00:00 2001
From: carlocamilloni <carlo.camilloni@gmail.com>
Date: Wed, 31 Jul 2019 12:53:10 +0200
Subject: [PATCH 158/167] keywords: fix a small bug that was preventing
customiszble components to avoid warning
---
src/tools/Keywords.cpp | 2 +-
1 file changed, 1 insertion(+), 1 deletion(-)
diff --git a/src/tools/Keywords.cpp b/src/tools/Keywords.cpp
index a67984847..980769306 100644
--- a/src/tools/Keywords.cpp
+++ b/src/tools/Keywords.cpp
@@ -631,7 +631,7 @@ void Keywords::addOutputComponent( const std::string& name, const std::string& k
}
bool Keywords::outputComponentExists( const std::string& name, const bool& custom ) const {
- if( custom && cstring.find("customizable")!=std::string::npos ) return true;
+ if( custom && cstring.find("customized")!=std::string::npos ) return true;
std::string sname; std::size_t num=name.find_first_of("-");
if( num!=std::string::npos ) sname=name.substr(0,num);
--
GitLab
From 695b6090e99c99f7f3caf0e68559f8f699f4e3c4 Mon Sep 17 00:00:00 2001
From: Omar Valsson <omar.valsson@gmail.com>
Date: Wed, 31 Jul 2019 12:57:15 +0200
Subject: [PATCH 159/167] Fixed a problem with updating of VES bias
---
src/ves/VesLinearExpansion.cpp | 35 ++++++++++++++++++++++++++--------
1 file changed, 27 insertions(+), 8 deletions(-)
diff --git a/src/ves/VesLinearExpansion.cpp b/src/ves/VesLinearExpansion.cpp
index 0805856b5..817609ebe 100644
--- a/src/ves/VesLinearExpansion.cpp
+++ b/src/ves/VesLinearExpansion.cpp
@@ -287,10 +287,14 @@ private:
LinearBasisSetExpansion* bias_expansion_pntr_;
size_t ncoeffs_;
Value* valueForce2_;
+ bool all_values_inside;
+ std::vector<double> bf_values;
+ bool bf_values_set;
public:
explicit VesLinearExpansion(const ActionOptions&);
~VesLinearExpansion();
void calculate();
+ void update();
void updateTargetDistributions();
void restartTargetDistributions();
//
@@ -334,7 +338,10 @@ VesLinearExpansion::VesLinearExpansion(const ActionOptions&ao):
nargs_(getNumberOfArguments()),
basisf_pntrs_(0),
bias_expansion_pntr_(NULL),
- valueForce2_(NULL)
+ valueForce2_(NULL),
+ all_values_inside(true),
+ bf_values(0),
+ bf_values_set(false)
{
std::vector<std::string> basisf_labels;
parseMultipleValues("BASIS_FUNCTIONS",basisf_labels,nargs_);
@@ -367,6 +374,7 @@ VesLinearExpansion::VesLinearExpansion(const ActionOptions&ao):
bias_expansion_pntr_->linkVesBias(this);
bias_expansion_pntr_->setGridBins(this->getGridBins());
//
+ bf_values.assign(ncoeffs_,0.0);
@@ -410,17 +418,16 @@ void VesLinearExpansion::calculate() {
std::vector<double> cv_values(nargs_);
std::vector<double> forces(nargs_);
- std::vector<double> coeffsderivs_values(ncoeffs_);
for(unsigned int k=0; k<nargs_; k++) {
cv_values[k]=getArgument(k);
}
- bool all_inside = true;
- double bias = bias_expansion_pntr_->getBiasAndForces(cv_values,all_inside,forces,coeffsderivs_values);
+ all_values_inside = true;
+ double bias = bias_expansion_pntr_->getBiasAndForces(cv_values,all_values_inside,forces,bf_values);
if(biasCutoffActive()) {
- applyBiasCutoff(bias,forces,coeffsderivs_values);
- coeffsderivs_values[0]=1.0;
+ applyBiasCutoff(bias,forces,bf_values);
+ bf_values[0]=1.0;
}
double totalForce2 = 0.0;
for(unsigned int k=0; k<nargs_; k++) {
@@ -430,12 +437,24 @@ void VesLinearExpansion::calculate() {
setBias(bias);
valueForce2_->set(totalForce2);
- if(all_inside) {
- addToSampledAverages(coeffsderivs_values);
+
+ bf_values_set = true;
+}
+
+
+void VesLinearExpansion::update() {
+ plumed_assert(bf_values_set);
+ if(all_values_inside && bf_values_set) {
+ addToSampledAverages(bf_values);
}
+ bf_values_set = false;
}
+
+
+
+
void VesLinearExpansion::updateTargetDistributions() {
bias_expansion_pntr_->updateTargetDistribution();
setTargetDistAverages(bias_expansion_pntr_->TargetDistAverages());
--
GitLab
From 4084214cce2c452de0dc2990c72161878d5109c3 Mon Sep 17 00:00:00 2001
From: Omar Valsson <omar.valsson@gmail.com>
Date: Wed, 31 Jul 2019 14:22:58 +0200
Subject: [PATCH 160/167] Reset bf_values vector to zero after adding to
averages
---
src/ves/VesLinearExpansion.cpp | 1 +
1 file changed, 1 insertion(+)
diff --git a/src/ves/VesLinearExpansion.cpp b/src/ves/VesLinearExpansion.cpp
index 817609ebe..b139994b3 100644
--- a/src/ves/VesLinearExpansion.cpp
+++ b/src/ves/VesLinearExpansion.cpp
@@ -447,6 +447,7 @@ void VesLinearExpansion::update() {
if(all_values_inside && bf_values_set) {
addToSampledAverages(bf_values);
}
+ std::fill(bf_values.begin(), bf_values.end(), 0.0);
bf_values_set = false;
}
--
GitLab
From efca054820a0f8875efeba6e5fa5970c9a01872d Mon Sep 17 00:00:00 2001
From: Omar Valsson <omar.valsson@gmail.com>
Date: Wed, 31 Jul 2019 14:30:23 +0200
Subject: [PATCH 161/167] Add to change log
---
CHANGES/v2.5.md | 16 ++++++++--------
1 file changed, 8 insertions(+), 8 deletions(-)
diff --git a/CHANGES/v2.5.md b/CHANGES/v2.5.md
index c89120fd2..18f5027ff 100644
--- a/CHANGES/v2.5.md
+++ b/CHANGES/v2.5.md
@@ -13,7 +13,7 @@ Changes from version 2.4 which are relevant for users:
to set correctly the `LD_LIBRARY_PATH` variable for the linux executable to work correctly. The procedure has been tested well on OSX and Linux,
but could give problems on other platform. Please report possible problems on the mailing list.
- \ref driver now stops correctly when using \ref COMMITTOR. If you want to continue the analysis, use the `NOSTOP` flag in \ref COMMITTOR.
- - \ref METAD the calculation of the reweighting factor is now activated by CALC_RCT instead of REWEIGHTING_NGRID and REWEIGHTING_NHILLS, the frequency of update can be set
+ - \ref METAD the calculation of the reweighting factor is now activated by CALC_RCT instead of REWEIGHTING_NGRID and REWEIGHTING_NHILLS, the frequency of update can be set
by RCT_USTRIDE, the default value is 1 and should be OK for most of the cases
- Fixed sign in Cartesian components of \ref PUCKERING with 6 membered rings (thanks to Carol Simoes and Javi Iglesias).
@@ -64,7 +64,7 @@ Changes from version 2.4 which are relevant for users:
- \ref SAXS includes the MARTINI bead structure factors for Proteins and Nucleic Acids
- \ref SAXS includes a GPU implementation based on ArrayFire (need to be linked at compile time) that can be activated with GPU
- \ref METAINFERENCE and all related methods has a new keyword REGRES_ZERO to scale data using a linear scale fit
- - \ref CALIBER new bias to perform Maximum Caliber replica-averaged restrained simulations
+ - \ref CALIBER new bias to perform Maximum Caliber replica-averaged restrained simulations
- Changes in the eABF/DRR module (contributed by Haochuan Chen and Haohao Fu):
- \ref DRR now supports the extended generalized ABF(egABF) method.
@@ -74,7 +74,7 @@ Changes from version 2.4 which are relevant for users:
- Fixed conflicts of output files in multiple replicas.
- Changes in the EDS module:
- - \ref EDS implements Levenberg-Marquardt optimization in addition to previous gradient descent.
+ - \ref EDS implements Levenberg-Marquardt optimization in addition to previous gradient descent.
- \ref EDS no longer automatically increases prefactor for bias parameter updates. This results in more stable optimization for the cases tested.
- \ref EDS now has a larger default RANGE parameter to go with these other changes.
@@ -110,7 +110,7 @@ Changes from version 2.4 which are relevant for developers:
in the core parts of the code have been eliminated.
- Exceptions cannot be disabled (`--disable-cxx-exceptions` option has been removed from `./configure`).
- Every exception thrown in PLUMED now also writes its message on PLUMED log.
-- Runtime loader in `Plumed.c` now works also when linked without `-rdynamic` (that is,
+- Runtime loader in `Plumed.c` now works also when linked without `-rdynamic` (that is,
its names are not exported). Notice that all the combinations are expected to
work, that is: `Plumed.c` from <=2.4 or >=2.5 combined with libplumedKernel
from <=2.4 or >=2.5. In order to achieve this the following changes are implemented:
@@ -160,7 +160,7 @@ Changes from version 2.4 which are relevant for developers:
For users:
- in \ref SAXS the keyword ADDEXP is removed. Furthemore, SAXS intensities are automatically normalised for I(0)=1, in case experimental data are provided, the intensity is rescaled with the intensity of the lowest q provided. As a consequence SCALEINT is only needed for additional adjustments.
- gromacs patch updated to gromacs 2018.5
-- Fixed a bug in gromacs patch that was resulting in incorrect number of threads (0) set when not explicitly using `-ntomp` on the
+- Fixed a bug in gromacs patch that was resulting in incorrect number of threads (0) set when not explicitly using `-ntomp` on the
command line or setting `OMP_NUM_THREADS` (see \issue{446}). To apply this fix you need to re-patch gromacs.
Notice that setting the number of threads to zero might lead to inconsistent results when using secondary structure variables
or other multicolvars.
@@ -179,9 +179,9 @@ For users:
- Fixed performance of \ref CUSTOM when having zero derivatives with respect to some arguments.
- New --parse-only option in \ref driver to check the validity of a plumed input file
- New patch for GROMACS 2019.2
-- Module VES: Fixed performance of \ref BF_CUSTOM for basis functions with linear terms (e.g. having zero derivatives).
+- Module VES: Fixed performance of \ref BF_CUSTOM for basis functions with linear terms (e.g. having zero derivatives).
- Python wrappers:
- - Python module is now always named `plumed` irrespectively of program prefix and suffix. Notice
+ - Python module is now always named `plumed` irrespectively of program prefix and suffix. Notice
that python module is installed inside the `lib/program_name` directory and thus it is not necessary to
use `program_name` in order to install multiple modules side by side.
- Python module can be compiled without compiling PLUMED first.
@@ -198,4 +198,4 @@ For users:
- Force using cython when compiling from source. Still using the pre-generated cpp file
when installing from PyPI, to avoid cython dependency.
- Using python 2 to create the cpp file uploaded on PyPI (this will change to python 3 in 2.6, see \issue{502}).
-
+- Module VES: Fixed a bug in updating of bias potential in VES_LINEAR_EXPANSION that is present for certain integrators that call the calculation of the bias multiple times (see [here](https://groups.google.com/d/msg/plumed-users/kPZu_tNZtgk/LrkS0EqrCQAJ)) and replica exchange.
--
GitLab
From b2eccf103f1e991944077f5df6ddea2c1f538479 Mon Sep 17 00:00:00 2001
From: carlocamilloni <carlo.camilloni@gmail.com>
Date: Wed, 31 Jul 2019 21:41:46 +0200
Subject: [PATCH 162/167] fix customisableComp
---
src/tools/Keywords.cpp | 2 +-
1 file changed, 1 insertion(+), 1 deletion(-)
diff --git a/src/tools/Keywords.cpp b/src/tools/Keywords.cpp
index 980769306..5fdd8191a 100644
--- a/src/tools/Keywords.cpp
+++ b/src/tools/Keywords.cpp
@@ -631,7 +631,7 @@ void Keywords::addOutputComponent( const std::string& name, const std::string& k
}
bool Keywords::outputComponentExists( const std::string& name, const bool& custom ) const {
- if( custom && cstring.find("customized")!=std::string::npos ) return true;
+ if( custom && cstring.find("customize")!=std::string::npos ) return true;
std::string sname; std::size_t num=name.find_first_of("-");
if( num!=std::string::npos ) sname=name.substr(0,num);
--
GitLab
From 6a206428636e7fd95bb0c2679bcf42ff9a610a5b Mon Sep 17 00:00:00 2001
From: Omar Valsson <omar.valsson@gmail.com>
Date: Thu, 1 Aug 2019 11:19:17 +0200
Subject: [PATCH 163/167] change assert to a warning
---
src/ves/VesLinearExpansion.cpp | 4 +++-
1 file changed, 3 insertions(+), 1 deletion(-)
diff --git a/src/ves/VesLinearExpansion.cpp b/src/ves/VesLinearExpansion.cpp
index b139994b3..12e1e7b28 100644
--- a/src/ves/VesLinearExpansion.cpp
+++ b/src/ves/VesLinearExpansion.cpp
@@ -443,7 +443,9 @@ void VesLinearExpansion::calculate() {
void VesLinearExpansion::update() {
- plumed_assert(bf_values_set);
+ if(!bf_values_set) {
+ warning("VesLinearExpansion::update() is being called without calling VesLinearExpansion::calculate() first to calculate the basis function values. This can lead to incorrect behavior.");
+ }
if(all_values_inside && bf_values_set) {
addToSampledAverages(bf_values);
}
--
GitLab
From a04f30150e557347a7307d0dd0dac56ff03417b6 Mon Sep 17 00:00:00 2001
From: Omar Valsson <omar.valsson@gmail.com>
Date: Thu, 1 Aug 2019 13:05:09 +0200
Subject: [PATCH 164/167] Revert "Add to change log"
This reverts commit efca054820a0f8875efeba6e5fa5970c9a01872d.
---
CHANGES/v2.5.md | 16 ++++++++--------
1 file changed, 8 insertions(+), 8 deletions(-)
diff --git a/CHANGES/v2.5.md b/CHANGES/v2.5.md
index 18f5027ff..c89120fd2 100644
--- a/CHANGES/v2.5.md
+++ b/CHANGES/v2.5.md
@@ -13,7 +13,7 @@ Changes from version 2.4 which are relevant for users:
to set correctly the `LD_LIBRARY_PATH` variable for the linux executable to work correctly. The procedure has been tested well on OSX and Linux,
but could give problems on other platform. Please report possible problems on the mailing list.
- \ref driver now stops correctly when using \ref COMMITTOR. If you want to continue the analysis, use the `NOSTOP` flag in \ref COMMITTOR.
- - \ref METAD the calculation of the reweighting factor is now activated by CALC_RCT instead of REWEIGHTING_NGRID and REWEIGHTING_NHILLS, the frequency of update can be set
+ - \ref METAD the calculation of the reweighting factor is now activated by CALC_RCT instead of REWEIGHTING_NGRID and REWEIGHTING_NHILLS, the frequency of update can be set
by RCT_USTRIDE, the default value is 1 and should be OK for most of the cases
- Fixed sign in Cartesian components of \ref PUCKERING with 6 membered rings (thanks to Carol Simoes and Javi Iglesias).
@@ -64,7 +64,7 @@ Changes from version 2.4 which are relevant for users:
- \ref SAXS includes the MARTINI bead structure factors for Proteins and Nucleic Acids
- \ref SAXS includes a GPU implementation based on ArrayFire (need to be linked at compile time) that can be activated with GPU
- \ref METAINFERENCE and all related methods has a new keyword REGRES_ZERO to scale data using a linear scale fit
- - \ref CALIBER new bias to perform Maximum Caliber replica-averaged restrained simulations
+ - \ref CALIBER new bias to perform Maximum Caliber replica-averaged restrained simulations
- Changes in the eABF/DRR module (contributed by Haochuan Chen and Haohao Fu):
- \ref DRR now supports the extended generalized ABF(egABF) method.
@@ -74,7 +74,7 @@ Changes from version 2.4 which are relevant for users:
- Fixed conflicts of output files in multiple replicas.
- Changes in the EDS module:
- - \ref EDS implements Levenberg-Marquardt optimization in addition to previous gradient descent.
+ - \ref EDS implements Levenberg-Marquardt optimization in addition to previous gradient descent.
- \ref EDS no longer automatically increases prefactor for bias parameter updates. This results in more stable optimization for the cases tested.
- \ref EDS now has a larger default RANGE parameter to go with these other changes.
@@ -110,7 +110,7 @@ Changes from version 2.4 which are relevant for developers:
in the core parts of the code have been eliminated.
- Exceptions cannot be disabled (`--disable-cxx-exceptions` option has been removed from `./configure`).
- Every exception thrown in PLUMED now also writes its message on PLUMED log.
-- Runtime loader in `Plumed.c` now works also when linked without `-rdynamic` (that is,
+- Runtime loader in `Plumed.c` now works also when linked without `-rdynamic` (that is,
its names are not exported). Notice that all the combinations are expected to
work, that is: `Plumed.c` from <=2.4 or >=2.5 combined with libplumedKernel
from <=2.4 or >=2.5. In order to achieve this the following changes are implemented:
@@ -160,7 +160,7 @@ Changes from version 2.4 which are relevant for developers:
For users:
- in \ref SAXS the keyword ADDEXP is removed. Furthemore, SAXS intensities are automatically normalised for I(0)=1, in case experimental data are provided, the intensity is rescaled with the intensity of the lowest q provided. As a consequence SCALEINT is only needed for additional adjustments.
- gromacs patch updated to gromacs 2018.5
-- Fixed a bug in gromacs patch that was resulting in incorrect number of threads (0) set when not explicitly using `-ntomp` on the
+- Fixed a bug in gromacs patch that was resulting in incorrect number of threads (0) set when not explicitly using `-ntomp` on the
command line or setting `OMP_NUM_THREADS` (see \issue{446}). To apply this fix you need to re-patch gromacs.
Notice that setting the number of threads to zero might lead to inconsistent results when using secondary structure variables
or other multicolvars.
@@ -179,9 +179,9 @@ For users:
- Fixed performance of \ref CUSTOM when having zero derivatives with respect to some arguments.
- New --parse-only option in \ref driver to check the validity of a plumed input file
- New patch for GROMACS 2019.2
-- Module VES: Fixed performance of \ref BF_CUSTOM for basis functions with linear terms (e.g. having zero derivatives).
+- Module VES: Fixed performance of \ref BF_CUSTOM for basis functions with linear terms (e.g. having zero derivatives).
- Python wrappers:
- - Python module is now always named `plumed` irrespectively of program prefix and suffix. Notice
+ - Python module is now always named `plumed` irrespectively of program prefix and suffix. Notice
that python module is installed inside the `lib/program_name` directory and thus it is not necessary to
use `program_name` in order to install multiple modules side by side.
- Python module can be compiled without compiling PLUMED first.
@@ -198,4 +198,4 @@ For users:
- Force using cython when compiling from source. Still using the pre-generated cpp file
when installing from PyPI, to avoid cython dependency.
- Using python 2 to create the cpp file uploaded on PyPI (this will change to python 3 in 2.6, see \issue{502}).
-- Module VES: Fixed a bug in updating of bias potential in VES_LINEAR_EXPANSION that is present for certain integrators that call the calculation of the bias multiple times (see [here](https://groups.google.com/d/msg/plumed-users/kPZu_tNZtgk/LrkS0EqrCQAJ)) and replica exchange.
+
--
GitLab
From 3e60e676ac22abd2c9c0a8c35a1a0d27718f5b9a Mon Sep 17 00:00:00 2001
From: Omar Valsson <omar.valsson@gmail.com>
Date: Thu, 1 Aug 2019 13:09:21 +0200
Subject: [PATCH 165/167] Changelog done correctly
---
CHANGES/v2.5.md | 2 +-
1 file changed, 1 insertion(+), 1 deletion(-)
diff --git a/CHANGES/v2.5.md b/CHANGES/v2.5.md
index c89120fd2..bc946d919 100644
--- a/CHANGES/v2.5.md
+++ b/CHANGES/v2.5.md
@@ -198,4 +198,4 @@ For users:
- Force using cython when compiling from source. Still using the pre-generated cpp file
when installing from PyPI, to avoid cython dependency.
- Using python 2 to create the cpp file uploaded on PyPI (this will change to python 3 in 2.6, see \issue{502}).
-
+- Module VES: Fixed a bug in updating of bias potential in VES_LINEAR_EXPANSION that is present for certain integrators that call the calculation of the bias multiple times (see [here](https://groups.google.com/d/msg/plumed-users/kPZu_tNZtgk/LrkS0EqrCQAJ)) and replica exchange.
--
GitLab
From 04e4750fc942f34cf1345825b00c624c654f5910 Mon Sep 17 00:00:00 2001
From: Giovanni Bussi <giovanni.bussi@gmail.com>
Date: Mon, 5 Aug 2019 10:34:17 +0200
Subject: [PATCH 166/167] maxent regtests: decreased number of digits
---
regtest/basic/rt-maxent-1/colvar.reference | 22 +-
regtest/basic/rt-maxent-1/config | 2 +-
regtest/basic/rt-maxent-1/forces.reference | 6866 +++++++++---------
regtest/basic/rt-maxent-1/plumed.dat | 1 +
regtest/basic/rt-maxent-2/colvar.reference | 22 +-
regtest/basic/rt-maxent-2/config | 2 +-
regtest/basic/rt-maxent-2/forces.reference | 6866 +++++++++---------
regtest/basic/rt-maxent-2/plumed.dat | 1 +
regtest/basic/rt-maxent-4/colvar.reference | 22 +-
regtest/basic/rt-maxent-4/config | 2 +-
regtest/basic/rt-maxent-4/forces.0.reference | 6866 +++++++++---------
regtest/basic/rt-maxent-4/forces.1.reference | 6866 +++++++++---------
regtest/basic/rt-maxent-4/forces.2.reference | 6866 +++++++++---------
regtest/basic/rt-maxent-4/forces.3.reference | 6866 +++++++++---------
regtest/basic/rt-maxent-4/forces.4.reference | 6866 +++++++++---------
regtest/basic/rt-maxent-4/forces.5.reference | 6866 +++++++++---------
regtest/basic/rt-maxent-4/plumed.dat | 1 +
regtest/basic/rt-maxent-5/colvar.0.reference | 22 +-
regtest/basic/rt-maxent-5/colvar.1.reference | 22 +-
regtest/basic/rt-maxent-5/colvar.2.reference | 22 +-
regtest/basic/rt-maxent-5/config | 2 +-
regtest/basic/rt-maxent-5/forces.0.reference | 6866 +++++++++---------
regtest/basic/rt-maxent-5/forces.1.reference | 6866 +++++++++---------
regtest/basic/rt-maxent-5/forces.2.reference | 6866 +++++++++---------
regtest/basic/rt-maxent-5/forces.3.reference | 6866 +++++++++---------
regtest/basic/rt-maxent-5/forces.4.reference | 6866 +++++++++---------
regtest/basic/rt-maxent-5/forces.5.reference | 6866 +++++++++---------
regtest/basic/rt-maxent-5/plumed.0.dat | 1 +
regtest/basic/rt-maxent-5/plumed.1.dat | 1 +
regtest/basic/rt-maxent-5/plumed.2.dat | 1 +
30 files changed, 48138 insertions(+), 48132 deletions(-)
diff --git a/regtest/basic/rt-maxent-1/colvar.reference b/regtest/basic/rt-maxent-1/colvar.reference
index 5eab53e5f..3d448e518 100644
--- a/regtest/basic/rt-maxent-1/colvar.reference
+++ b/regtest/basic/rt-maxent-1/colvar.reference
@@ -1,12 +1,12 @@
#! FIELDS time j1 j2 j3 j4 j5 j6 j7
- 0.000000 10.593483 3.991452 1.118545 4.535487 0.475877 3.268256 2.494038
- 10.000000 0.434136 5.242676 8.251033 2.614029 2.163582 1.404990 3.060875
- 20.000000 8.773931 5.879753 0.553086 2.525985 0.801487 5.792088 3.228069
- 30.000000 11.029838 4.528773 0.806521 1.946002 2.278457 5.655640 3.855359
- 40.000000 11.409602 5.596347 1.285364 6.497764 0.862320 5.707814 3.940420
- 50.000000 10.884786 7.565206 7.428449 1.896450 2.445897 0.199139 0.485447
- 60.000000 9.955792 6.507668 3.312648 2.071214 1.027960 5.799985 3.992038
- 70.000000 10.813602 6.746135 1.546803 2.864772 0.867356 5.453021 3.726299
- 80.000000 9.101818 4.966712 2.885810 1.886507 1.283637 5.363055 3.999512
- 90.000000 3.487607 7.466811 8.803344 2.460335 1.176599 5.220447 3.965647
- 100.000000 3.532403 4.893175 11.478312 2.051419 2.229474 5.371195 3.878713
+ 0.000000 10.5935 3.9915 1.1185 4.5355 0.4759 3.2683 2.4940
+ 10.000000 0.4341 5.2427 8.2510 2.6140 2.1636 1.4050 3.0609
+ 20.000000 8.7739 5.8798 0.5531 2.5260 0.8015 5.7921 3.2281
+ 30.000000 11.0298 4.5288 0.8065 1.9460 2.2785 5.6556 3.8554
+ 40.000000 11.4096 5.5963 1.2854 6.4978 0.8623 5.7078 3.9404
+ 50.000000 10.8848 7.5652 7.4284 1.8964 2.4459 0.1991 0.4854
+ 60.000000 9.9558 6.5077 3.3126 2.0712 1.0280 5.8000 3.9920
+ 70.000000 10.8136 6.7461 1.5468 2.8648 0.8674 5.4530 3.7263
+ 80.000000 9.1018 4.9667 2.8858 1.8865 1.2836 5.3631 3.9995
+ 90.000000 3.4876 7.4668 8.8033 2.4603 1.1766 5.2204 3.9656
+ 100.000000 3.5324 4.8932 11.4783 2.0514 2.2295 5.3712 3.8787
diff --git a/regtest/basic/rt-maxent-1/config b/regtest/basic/rt-maxent-1/config
index ae13d5a4b..0b1f8bc4b 100644
--- a/regtest/basic/rt-maxent-1/config
+++ b/regtest/basic/rt-maxent-1/config
@@ -1,2 +1,2 @@
type=driver
-arg="--plumed plumed.dat --mf_xtc traj.xtc --dump-forces forces --dump-forces-fmt=%8.4f"
+arg="--plumed plumed.dat --mf_xtc traj.xtc --dump-forces forces --dump-forces-fmt=%8.3f"
diff --git a/regtest/basic/rt-maxent-1/forces.reference b/regtest/basic/rt-maxent-1/forces.reference
index c1d9dba47..18958a093 100644
--- a/regtest/basic/rt-maxent-1/forces.reference
+++ b/regtest/basic/rt-maxent-1/forces.reference
@@ -1,3434 +1,3434 @@
32
- 0.0000 0.0000 0.0000
-X 0.0000 0.0000 0.0000
-X 0.0000 0.0000 0.0000
-X 0.0000 0.0000 0.0000
-X 0.0000 0.0000 0.0000
-X 0.0000 0.0000 0.0000
-X 0.0000 0.0000 0.0000
-X 0.0000 0.0000 0.0000
-X 0.0000 0.0000 0.0000
-X 0.0000 0.0000 0.0000
-X 0.0000 0.0000 0.0000
-X 0.0000 0.0000 0.0000
-X 0.0000 0.0000 0.0000
-X 0.0000 0.0000 0.0000
-X 0.0000 0.0000 0.0000
-X 0.0000 0.0000 0.0000
-X 0.0000 0.0000 0.0000
-X 0.0000 0.0000 0.0000
-X 0.0000 0.0000 0.0000
-X 0.0000 0.0000 0.0000
-X 0.0000 0.0000 0.0000
-X 0.0000 0.0000 0.0000
-X 0.0000 0.0000 0.0000
-X 0.0000 0.0000 0.0000
-X 0.0000 0.0000 0.0000
-X 0.0000 0.0000 0.0000
-X 0.0000 0.0000 0.0000
-X 0.0000 0.0000 0.0000
-X 0.0000 0.0000 0.0000
-X 0.0000 0.0000 0.0000
-X 0.0000 0.0000 0.0000
-X 0.0000 0.0000 0.0000
-X 0.0000 0.0000 0.0000
-32
- 0.0156 -0.0177 0.0021
-X 0.0000 0.0000 0.0000
-X 0.0000 0.0000 0.0000
-X -0.3879 0.0903 -0.0401
-X 0.2290 -0.0626 0.1512
-X 0.0117 0.0045 -0.0972
-X 0.3666 0.4074 -0.0576
-X -0.1636 -0.3564 0.1433
-X 0.0008 -0.0031 -0.0025
-X -0.3031 0.3918 -0.8243
-X 0.2544 -0.3631 0.6888
-X -0.0533 -0.0151 0.0766
-X 0.0340 0.0089 -0.0492
-X 0.0000 0.0000 0.0000
-X 0.0000 0.0000 0.0000
-X 0.0000 0.0000 0.0000
-X 0.0000 0.0000 0.0000
-X 0.0000 0.0000 0.0000
-X 0.0000 0.0000 0.0000
-X 0.0000 0.0000 0.0000
-X 0.0000 0.0000 0.0000
-X 0.0000 0.0000 0.0000
-X 0.0000 0.0000 0.0000
-X 0.0000 0.0000 0.0000
-X -0.0027 -0.0010 0.0038
-X -0.6143 -0.1941 -0.4119
-X 0.4943 0.0898 0.3422
-X 0.1808 0.4906 -0.5613
-X -0.0467 -0.4879 0.6381
-X 0.0000 0.0000 0.0000
-X 0.0000 0.0000 0.0000
-X 0.0000 0.0000 0.0000
-X 0.0000 0.0000 0.0000
-32
- -0.0044 0.0192 -0.0148
-X 0.0000 0.0000 0.0000
-X 0.0000 0.0000 0.0000
-X -0.1248 0.3825 0.1817
-X 0.2381 -0.0220 -0.0869
-X -0.1566 -0.2295 -0.0324
-X 0.0934 -0.3507 -0.5100
-X -0.0302 0.2697 0.3821
-X 0.0005 -0.0148 0.0069
-X -0.3741 -0.1638 -0.1440
-X 0.3637 0.1361 0.1292
-X 0.0293 0.0872 0.0367
-X -0.0195 -0.0626 -0.0227
-X 0.0000 0.0000 0.0000
-X 0.0000 0.0000 0.0000
-X 0.0000 0.0000 0.0000
-X 0.0000 0.0000 0.0000
-X 0.0000 0.0000 0.0000
-X 0.0000 0.0000 0.0000
-X 0.0000 0.0000 0.0000
-X 0.0000 0.0000 0.0000
-X 0.0000 0.0000 0.0000
-X 0.0000 0.0000 0.0000
-X 0.0000 0.0000 0.0000
-X 0.0059 0.0177 0.0073
-X -0.2783 0.0276 0.4527
-X 0.2545 -0.0197 -0.3148
-X -0.3164 -0.2888 -0.3260
-X 0.3144 0.2310 0.2400
-X 0.0000 0.0000 0.0000
-X 0.0000 0.0000 0.0000
-X 0.0000 0.0000 0.0000
-X 0.0000 0.0000 0.0000
-32
- 0.0448 -0.0419 -0.0030
-X 0.0000 0.0000 0.0000
-X 0.0000 0.0000 0.0000
-X -0.1524 -0.0418 0.3562
-X 0.2241 -0.0581 -0.1276
-X -0.1299 0.0838 -0.0916
-X 0.1596 0.3789 -0.2338
-X -0.0621 -0.3598 0.0952
-X -0.0108 0.0061 -0.0149
-X -0.3964 1.0632 0.4086
-X 0.1786 -1.1159 -0.4675
-X -0.0213 -0.0734 0.0484
-X 0.0102 0.0590 -0.0449
-X 0.0000 0.0000 0.0000
-X 0.0000 0.0000 0.0000
-X 0.0000 0.0000 0.0000
-X 0.0000 0.0000 0.0000
-X 0.0000 0.0000 0.0000
-X 0.0000 0.0000 0.0000
-X 0.0000 0.0000 0.0000
-X 0.0000 0.0000 0.0000
-X 0.0000 0.0000 0.0000
-X 0.0000 0.0000 0.0000
-X 0.0000 0.0000 0.0000
-X -0.0021 -0.0174 0.0141
-X -0.1712 0.3164 0.1891
-X 0.1568 -0.2929 -0.2241
-X 0.7340 0.9939 0.6971
-X -0.5170 -0.9418 -0.6042
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+X 0.352 0.153 1.170
+X -0.395 -0.051 -1.091
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+ -0.012 0.019 -0.007
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+32
+ 0.060 -0.028 -0.032
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+ -0.003 0.037 -0.034
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+X 0.464 -0.551 0.676
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+X 0.001 -0.004 0.007
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+X 0.020 1.008 0.480
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+ 0.004 0.024 -0.029
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+X 0.000 0.000 0.000
+X 0.000 0.000 0.000
+X 0.000 0.000 0.000
+X 0.006 0.002 -0.003
+X -0.127 -0.059 -0.044
+X 0.108 0.043 0.057
+X -0.298 -1.464 -0.544
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diff --git a/regtest/basic/rt-maxent-1/plumed.dat b/regtest/basic/rt-maxent-1/plumed.dat
index 7fc86dff2..ed7014ae6 100644
--- a/regtest/basic/rt-maxent-1/plumed.dat
+++ b/regtest/basic/rt-maxent-1/plumed.dat
@@ -51,4 +51,5 @@ TEMP=300
PRINT ...
ARG=j1,j2,j3,j4,j5,j6,j7
STRIDE=10 FILE=colvar
+FMT=%8.4f
... PRINT
diff --git a/regtest/basic/rt-maxent-2/colvar.reference b/regtest/basic/rt-maxent-2/colvar.reference
index 0fa21074e..81f81a324 100644
--- a/regtest/basic/rt-maxent-2/colvar.reference
+++ b/regtest/basic/rt-maxent-2/colvar.reference
@@ -11,14 +11,14 @@
90.000000 3.487607 7.466811 8.803344 2.460335 1.176599 5.220447 3.965647
100.000000 3.532403 4.893175 11.478312 2.051419 2.229474 5.371195 3.878713
#! FIELDS time j1 j2 j3 j4 j5 j6 j7
- 0.000000 10.593483 3.991452 1.118545 4.535487 0.475877 3.268256 2.494038
- 10.000000 0.434136 5.242676 8.251033 2.614029 2.163582 1.404990 3.060875
- 20.000000 8.773931 5.879753 0.553086 2.525985 0.801487 5.792088 3.228069
- 30.000000 11.029838 4.528773 0.806521 1.946002 2.278457 5.655640 3.855359
- 40.000000 11.409602 5.596347 1.285364 6.497764 0.862320 5.707814 3.940420
- 50.000000 10.884786 7.565206 7.428449 1.896450 2.445897 0.199139 0.485447
- 60.000000 9.955792 6.507668 3.312648 2.071214 1.027960 5.799985 3.992038
- 70.000000 10.813602 6.746135 1.546803 2.864772 0.867356 5.453021 3.726299
- 80.000000 9.101818 4.966712 2.885810 1.886507 1.283637 5.363055 3.999512
- 90.000000 3.487607 7.466811 8.803344 2.460335 1.176599 5.220447 3.965647
- 100.000000 3.532403 4.893175 11.478312 2.051419 2.229474 5.371195 3.878713
+ 0.000000 10.5935 3.9915 1.1185 4.5355 0.4759 3.2683 2.4940
+ 10.000000 0.4341 5.2427 8.2510 2.6140 2.1636 1.4050 3.0609
+ 20.000000 8.7739 5.8798 0.5531 2.5260 0.8015 5.7921 3.2281
+ 30.000000 11.0298 4.5288 0.8065 1.9460 2.2785 5.6556 3.8554
+ 40.000000 11.4096 5.5963 1.2854 6.4978 0.8623 5.7078 3.9404
+ 50.000000 10.8848 7.5652 7.4284 1.8964 2.4459 0.1991 0.4854
+ 60.000000 9.9558 6.5077 3.3126 2.0712 1.0280 5.8000 3.9920
+ 70.000000 10.8136 6.7461 1.5468 2.8648 0.8674 5.4530 3.7263
+ 80.000000 9.1018 4.9667 2.8858 1.8865 1.2836 5.3631 3.9995
+ 90.000000 3.4876 7.4668 8.8033 2.4603 1.1766 5.2204 3.9656
+ 100.000000 3.5324 4.8932 11.4783 2.0514 2.2295 5.3712 3.8787
diff --git a/regtest/basic/rt-maxent-2/config b/regtest/basic/rt-maxent-2/config
index ae13d5a4b..0b1f8bc4b 100644
--- a/regtest/basic/rt-maxent-2/config
+++ b/regtest/basic/rt-maxent-2/config
@@ -1,2 +1,2 @@
type=driver
-arg="--plumed plumed.dat --mf_xtc traj.xtc --dump-forces forces --dump-forces-fmt=%8.4f"
+arg="--plumed plumed.dat --mf_xtc traj.xtc --dump-forces forces --dump-forces-fmt=%8.3f"
diff --git a/regtest/basic/rt-maxent-2/forces.reference b/regtest/basic/rt-maxent-2/forces.reference
index 56b279b46..e05786a47 100644
--- a/regtest/basic/rt-maxent-2/forces.reference
+++ b/regtest/basic/rt-maxent-2/forces.reference
@@ -1,3434 +1,3434 @@
32
- 0.0016 -0.0046 0.0030
-X 0.0000 0.0000 0.0000
-X 0.0000 0.0000 0.0000
-X 0.0596 -0.2430 0.2444
-X -0.1174 0.1145 -0.1907
-X 0.0580 0.0311 0.0242
-X 0.1846 0.0733 -0.3172
-X -0.1845 -0.0351 0.1652
-X 0.0005 0.0098 0.0040
-X 0.8329 0.1255 0.4108
-X -0.8358 -0.0016 -0.3654
-X -0.1306 -0.2475 -0.0502
-X 0.0627 0.1479 0.0366
-X 0.0000 0.0000 0.0000
-X 0.0000 0.0000 0.0000
-X 0.0000 0.0000 0.0000
-X 0.0000 0.0000 0.0000
-X 0.0000 0.0000 0.0000
-X 0.0000 0.0000 0.0000
-X 0.0000 0.0000 0.0000
-X 0.0000 0.0000 0.0000
-X 0.0000 0.0000 0.0000
-X 0.0000 0.0000 0.0000
-X 0.0000 0.0000 0.0000
-X -0.0050 -0.0119 -0.0029
-X 0.0145 0.0209 0.4082
-X -0.0476 0.0193 -0.3109
-X 0.9751 -0.1115 0.0409
-X -0.8670 0.1083 -0.0969
-X 0.0000 0.0000 0.0000
-X 0.0000 0.0000 0.0000
-X 0.0000 0.0000 0.0000
-X 0.0000 0.0000 0.0000
-32
- 0.0232 -0.0271 0.0039
-X 0.0000 0.0000 0.0000
-X 0.0000 0.0000 0.0000
-X -0.7534 0.1699 -0.0033
-X 0.4323 -0.1181 0.2854
-X 0.0286 0.0109 -0.2384
-X 0.7833 0.6637 -0.1517
-X -0.3955 -0.5845 0.2778
-X 0.0010 -0.0042 -0.0033
-X -0.6325 0.8363 -1.7776
-X 0.5356 -0.7765 1.4776
-X -0.1288 -0.0359 0.1856
-X 0.0794 0.0209 -0.1148
-X 0.0000 0.0000 0.0000
-X 0.0000 0.0000 0.0000
-X 0.0000 0.0000 0.0000
-X 0.0000 0.0000 0.0000
-X 0.0000 0.0000 0.0000
-X 0.0000 0.0000 0.0000
-X 0.0000 0.0000 0.0000
-X 0.0000 0.0000 0.0000
-X 0.0000 0.0000 0.0000
-X 0.0000 0.0000 0.0000
-X 0.0000 0.0000 0.0000
-X -0.0036 -0.0013 0.0051
-X -0.9946 -0.2989 -0.7177
-X 0.8051 0.1260 0.5916
-X 0.2372 1.0383 -1.0982
-X 0.0062 -1.0466 1.2818
-X 0.0000 0.0000 0.0000
-X 0.0000 0.0000 0.0000
-X 0.0000 0.0000 0.0000
-X 0.0000 0.0000 0.0000
-32
- -0.0267 0.0519 -0.0251
-X 0.0000 0.0000 0.0000
-X 0.0000 0.0000 0.0000
-X -0.1359 0.9036 0.3765
-X 0.4495 -0.0415 -0.1640
-X -0.3840 -0.5627 -0.0794
-X 0.2533 -0.8758 -1.0032
-X -0.1489 0.6618 0.7583
-X 0.0007 -0.0199 0.0093
-X -0.8085 -0.3968 -0.3151
-X 0.7803 0.3035 0.2825
-X 0.0776 0.2352 0.0954
-X -0.0455 -0.1461 -0.0529
-X 0.0000 0.0000 0.0000
-X 0.0000 0.0000 0.0000
-X 0.0000 0.0000 0.0000
-X 0.0000 0.0000 0.0000
-X 0.0000 0.0000 0.0000
-X 0.0000 0.0000 0.0000
-X 0.0000 0.0000 0.0000
-X 0.0000 0.0000 0.0000
-X 0.0000 0.0000 0.0000
-X 0.0000 0.0000 0.0000
-X 0.0000 0.0000 0.0000
-X 0.0079 0.0238 0.0099
-X -0.4722 0.0134 0.7108
-X 0.4324 -0.0137 -0.4927
-X -0.6819 -0.4640 -0.5852
-X 0.6751 0.3793 0.4500
-X 0.0000 0.0000 0.0000
-X 0.0000 0.0000 0.0000
-X 0.0000 0.0000 0.0000
-X 0.0000 0.0000 0.0000
-32
- 0.0974 -0.0922 -0.0052
-X 0.0000 0.0000 0.0000
-X 0.0000 0.0000 0.0000
-X -0.2097 -0.1369 0.7527
-X 0.4229 -0.1098 -0.2409
-X -0.3185 0.2053 -0.2247
-X 0.3165 0.6978 -0.6311
-X -0.1443 -0.6515 0.3411
-X -0.0145 0.0082 -0.0200
-X -0.8499 2.3031 0.8332
-X 0.3763 -2.3919 -0.9882
-X -0.0483 -0.2011 0.1414
-X 0.0239 0.1378 -0.1049
-X 0.0000 0.0000 0.0000
-X 0.0000 0.0000 0.0000
-X 0.0000 0.0000 0.0000
-X 0.0000 0.0000 0.0000
-X 0.0000 0.0000 0.0000
-X 0.0000 0.0000 0.0000
-X 0.0000 0.0000 0.0000
-X 0.0000 0.0000 0.0000
-X 0.0000 0.0000 0.0000
-X 0.0000 0.0000 0.0000
-X 0.0000 0.0000 0.0000
-X -0.0028 -0.0234 0.0189
-X -0.3086 0.5189 0.3520
-X 0.2780 -0.4850 -0.4030
-X 1.6260 2.1691 1.4148
-X -1.1471 -2.0405 -1.2412
-X 0.0000 0.0000 0.0000
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+X 0.012 -0.009 0.007
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+X 0.249 0.058 -0.056
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+X 1.929 -0.476 -1.792
+X 0.000 0.000 0.000
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+X 0.000 0.000 0.000
+X 0.000 0.000 0.000
+32
+ 0.021 0.090 -0.111
+X 0.000 0.000 0.000
+X 0.000 0.000 0.000
+X -0.561 -1.454 -0.134
+X 0.093 0.010 -0.395
+X 0.282 1.008 0.566
+X 1.292 1.063 -0.316
+X -0.965 -0.763 0.226
+X -0.003 0.011 0.001
+X 0.703 0.307 2.340
+X -0.789 -0.101 -2.182
+X -0.206 -0.334 -0.142
+X 0.109 0.198 0.079
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+X 0.388 0.058 -0.692
+X 1.822 -0.302 1.492
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+ -0.024 0.037 -0.013
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+X 1.222 -0.109 -0.161
+X -0.903 0.002 -0.011
+X 0.001 0.000 -0.001
+X 1.215 2.688 0.522
+X -1.339 -2.274 -1.114
+X -0.214 -0.030 -0.011
+X 0.116 0.016 0.006
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+32
+ -0.036 0.100 -0.064
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+X 1.317 -0.061 1.426
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+32
+ 0.119 -0.055 -0.064
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+X 0.039 -0.225 0.172
+X 1.211 0.425 -0.799
+X 2.157 0.001 0.207
+X -1.491 0.019 -0.232
+X 0.007 -0.002 -0.014
+X 0.376 1.213 -0.258
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+X -0.213 -0.067 0.075
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+X 0.363 -0.450 0.478
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+X 0.000 0.000 0.000
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+32
+ -0.045 0.178 -0.133
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+X 0.012 1.097 0.516
+X 0.971 1.269 -0.203
+X -0.819 -0.866 0.111
+X -0.001 0.011 -0.003
+X -0.176 0.783 1.689
+X -0.259 -0.487 -1.563
+X 0.103 0.071 0.014
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+X 0.202 -0.044 0.636
+X -0.189 0.114 -0.633
+X 1.718 -1.261 0.487
+X -1.386 0.881 -0.582
+X 0.000 0.000 0.000
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+X 0.000 0.000 0.000
+X 0.000 0.000 0.000
+32
+ -0.006 0.073 -0.067
+X 0.000 0.000 0.000
+X 0.000 0.000 0.000
+X -0.163 1.292 -1.101
+X 0.224 0.176 0.089
+X -0.237 -1.058 0.543
+X 0.927 -1.101 1.353
+X -0.741 0.692 -0.891
+X 0.001 -0.008 0.015
+X -0.188 -2.554 -0.999
+X 0.039 2.016 0.961
+X -0.212 0.219 -0.056
+X 0.131 -0.142 0.047
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+32
+ 0.009 0.049 -0.058
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+X 0.000 0.000 0.000
+X 0.000 0.000 0.000
+X 0.000 0.000 0.000
+X 0.012 0.003 -0.006
+X -0.253 -0.118 -0.089
+X 0.216 0.085 0.114
+X -0.596 -2.927 -1.088
+X 0.890 2.220 1.107
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diff --git a/regtest/basic/rt-maxent-2/plumed.dat b/regtest/basic/rt-maxent-2/plumed.dat
index 43b2ec7fb..573d3ab44 100644
--- a/regtest/basic/rt-maxent-2/plumed.dat
+++ b/regtest/basic/rt-maxent-2/plumed.dat
@@ -52,4 +52,5 @@ TEMP=300
PRINT ...
ARG=j1,j2,j3,j4,j5,j6,j7
STRIDE=10 FILE=colvar
+FMT=%8.4f
... PRINT
diff --git a/regtest/basic/rt-maxent-4/colvar.reference b/regtest/basic/rt-maxent-4/colvar.reference
index 5eab53e5f..3d448e518 100644
--- a/regtest/basic/rt-maxent-4/colvar.reference
+++ b/regtest/basic/rt-maxent-4/colvar.reference
@@ -1,12 +1,12 @@
#! FIELDS time j1 j2 j3 j4 j5 j6 j7
- 0.000000 10.593483 3.991452 1.118545 4.535487 0.475877 3.268256 2.494038
- 10.000000 0.434136 5.242676 8.251033 2.614029 2.163582 1.404990 3.060875
- 20.000000 8.773931 5.879753 0.553086 2.525985 0.801487 5.792088 3.228069
- 30.000000 11.029838 4.528773 0.806521 1.946002 2.278457 5.655640 3.855359
- 40.000000 11.409602 5.596347 1.285364 6.497764 0.862320 5.707814 3.940420
- 50.000000 10.884786 7.565206 7.428449 1.896450 2.445897 0.199139 0.485447
- 60.000000 9.955792 6.507668 3.312648 2.071214 1.027960 5.799985 3.992038
- 70.000000 10.813602 6.746135 1.546803 2.864772 0.867356 5.453021 3.726299
- 80.000000 9.101818 4.966712 2.885810 1.886507 1.283637 5.363055 3.999512
- 90.000000 3.487607 7.466811 8.803344 2.460335 1.176599 5.220447 3.965647
- 100.000000 3.532403 4.893175 11.478312 2.051419 2.229474 5.371195 3.878713
+ 0.000000 10.5935 3.9915 1.1185 4.5355 0.4759 3.2683 2.4940
+ 10.000000 0.4341 5.2427 8.2510 2.6140 2.1636 1.4050 3.0609
+ 20.000000 8.7739 5.8798 0.5531 2.5260 0.8015 5.7921 3.2281
+ 30.000000 11.0298 4.5288 0.8065 1.9460 2.2785 5.6556 3.8554
+ 40.000000 11.4096 5.5963 1.2854 6.4978 0.8623 5.7078 3.9404
+ 50.000000 10.8848 7.5652 7.4284 1.8964 2.4459 0.1991 0.4854
+ 60.000000 9.9558 6.5077 3.3126 2.0712 1.0280 5.8000 3.9920
+ 70.000000 10.8136 6.7461 1.5468 2.8648 0.8674 5.4530 3.7263
+ 80.000000 9.1018 4.9667 2.8858 1.8865 1.2836 5.3631 3.9995
+ 90.000000 3.4876 7.4668 8.8033 2.4603 1.1766 5.2204 3.9656
+ 100.000000 3.5324 4.8932 11.4783 2.0514 2.2295 5.3712 3.8787
diff --git a/regtest/basic/rt-maxent-4/config b/regtest/basic/rt-maxent-4/config
index 1563b0370..533ac3572 100644
--- a/regtest/basic/rt-maxent-4/config
+++ b/regtest/basic/rt-maxent-4/config
@@ -1,3 +1,3 @@
mpiprocs=6
type=driver
-arg="--plumed plumed.dat --mf_xtc traj.xtc --dump-forces forces --dump-forces-fmt=%8.4f --debug-dd yes"
+arg="--plumed plumed.dat --mf_xtc traj.xtc --dump-forces forces --dump-forces-fmt=%8.3f --debug-dd yes"
diff --git a/regtest/basic/rt-maxent-4/forces.0.reference b/regtest/basic/rt-maxent-4/forces.0.reference
index c1d9dba47..18958a093 100644
--- a/regtest/basic/rt-maxent-4/forces.0.reference
+++ b/regtest/basic/rt-maxent-4/forces.0.reference
@@ -1,3434 +1,3434 @@
32
- 0.0000 0.0000 0.0000
-X 0.0000 0.0000 0.0000
-X 0.0000 0.0000 0.0000
-X 0.0000 0.0000 0.0000
-X 0.0000 0.0000 0.0000
-X 0.0000 0.0000 0.0000
-X 0.0000 0.0000 0.0000
-X 0.0000 0.0000 0.0000
-X 0.0000 0.0000 0.0000
-X 0.0000 0.0000 0.0000
-X 0.0000 0.0000 0.0000
-X 0.0000 0.0000 0.0000
-X 0.0000 0.0000 0.0000
-X 0.0000 0.0000 0.0000
-X 0.0000 0.0000 0.0000
-X 0.0000 0.0000 0.0000
-X 0.0000 0.0000 0.0000
-X 0.0000 0.0000 0.0000
-X 0.0000 0.0000 0.0000
-X 0.0000 0.0000 0.0000
-X 0.0000 0.0000 0.0000
-X 0.0000 0.0000 0.0000
-X 0.0000 0.0000 0.0000
-X 0.0000 0.0000 0.0000
-X 0.0000 0.0000 0.0000
-X 0.0000 0.0000 0.0000
-X 0.0000 0.0000 0.0000
-X 0.0000 0.0000 0.0000
-X 0.0000 0.0000 0.0000
-X 0.0000 0.0000 0.0000
-X 0.0000 0.0000 0.0000
-X 0.0000 0.0000 0.0000
-X 0.0000 0.0000 0.0000
-32
- 0.0156 -0.0177 0.0021
-X 0.0000 0.0000 0.0000
-X 0.0000 0.0000 0.0000
-X -0.3879 0.0903 -0.0401
-X 0.2290 -0.0626 0.1512
-X 0.0117 0.0045 -0.0972
-X 0.3666 0.4074 -0.0576
-X -0.1636 -0.3564 0.1433
-X 0.0008 -0.0031 -0.0025
-X -0.3031 0.3918 -0.8243
-X 0.2544 -0.3631 0.6888
-X -0.0533 -0.0151 0.0766
-X 0.0340 0.0089 -0.0492
-X 0.0000 0.0000 0.0000
-X 0.0000 0.0000 0.0000
-X 0.0000 0.0000 0.0000
-X 0.0000 0.0000 0.0000
-X 0.0000 0.0000 0.0000
-X 0.0000 0.0000 0.0000
-X 0.0000 0.0000 0.0000
-X 0.0000 0.0000 0.0000
-X 0.0000 0.0000 0.0000
-X 0.0000 0.0000 0.0000
-X 0.0000 0.0000 0.0000
-X -0.0027 -0.0010 0.0038
-X -0.6143 -0.1941 -0.4119
-X 0.4943 0.0898 0.3422
-X 0.1808 0.4906 -0.5613
-X -0.0467 -0.4879 0.6381
-X 0.0000 0.0000 0.0000
-X 0.0000 0.0000 0.0000
-X 0.0000 0.0000 0.0000
-X 0.0000 0.0000 0.0000
-32
- -0.0044 0.0192 -0.0148
-X 0.0000 0.0000 0.0000
-X 0.0000 0.0000 0.0000
-X -0.1248 0.3825 0.1817
-X 0.2381 -0.0220 -0.0869
-X -0.1566 -0.2295 -0.0324
-X 0.0934 -0.3507 -0.5100
-X -0.0302 0.2697 0.3821
-X 0.0005 -0.0148 0.0069
-X -0.3741 -0.1638 -0.1440
-X 0.3637 0.1361 0.1292
-X 0.0293 0.0872 0.0367
-X -0.0195 -0.0626 -0.0227
-X 0.0000 0.0000 0.0000
-X 0.0000 0.0000 0.0000
-X 0.0000 0.0000 0.0000
-X 0.0000 0.0000 0.0000
-X 0.0000 0.0000 0.0000
-X 0.0000 0.0000 0.0000
-X 0.0000 0.0000 0.0000
-X 0.0000 0.0000 0.0000
-X 0.0000 0.0000 0.0000
-X 0.0000 0.0000 0.0000
-X 0.0000 0.0000 0.0000
-X 0.0059 0.0177 0.0073
-X -0.2783 0.0276 0.4527
-X 0.2545 -0.0197 -0.3148
-X -0.3164 -0.2888 -0.3260
-X 0.3144 0.2310 0.2400
-X 0.0000 0.0000 0.0000
-X 0.0000 0.0000 0.0000
-X 0.0000 0.0000 0.0000
-X 0.0000 0.0000 0.0000
-32
- 0.0448 -0.0419 -0.0030
-X 0.0000 0.0000 0.0000
-X 0.0000 0.0000 0.0000
-X -0.1524 -0.0418 0.3562
-X 0.2241 -0.0581 -0.1276
-X -0.1299 0.0838 -0.0916
-X 0.1596 0.3789 -0.2338
-X -0.0621 -0.3598 0.0952
-X -0.0108 0.0061 -0.0149
-X -0.3964 1.0632 0.4086
-X 0.1786 -1.1159 -0.4675
-X -0.0213 -0.0734 0.0484
-X 0.0102 0.0590 -0.0449
-X 0.0000 0.0000 0.0000
-X 0.0000 0.0000 0.0000
-X 0.0000 0.0000 0.0000
-X 0.0000 0.0000 0.0000
-X 0.0000 0.0000 0.0000
-X 0.0000 0.0000 0.0000
-X 0.0000 0.0000 0.0000
-X 0.0000 0.0000 0.0000
-X 0.0000 0.0000 0.0000
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diff --git a/regtest/basic/rt-maxent-4/forces.1.reference b/regtest/basic/rt-maxent-4/forces.1.reference
index c1d9dba47..18958a093 100644
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index c1d9dba47..18958a093 100644
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index c1d9dba47..18958a093 100644
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index c1d9dba47..18958a093 100644
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diff --git a/regtest/basic/rt-maxent-4/forces.5.reference b/regtest/basic/rt-maxent-4/forces.5.reference
index c1d9dba47..18958a093 100644
--- a/regtest/basic/rt-maxent-4/forces.5.reference
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+32
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+X -0.017 -0.576 -0.141
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+X 0.521 0.105 -0.177
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+32
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+32
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+X 0.124 0.029 -0.028
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+X 0.964 -0.238 -0.896
+X 0.000 0.000 0.000
+X 0.000 0.000 0.000
+X 0.000 0.000 0.000
+X 0.000 0.000 0.000
+32
+ 0.010 0.045 -0.056
+X 0.000 0.000 0.000
+X 0.000 0.000 0.000
+X -0.281 -0.727 -0.067
+X 0.047 0.005 -0.197
+X 0.141 0.504 0.283
+X 0.646 0.532 -0.158
+X -0.483 -0.382 0.113
+X -0.002 0.006 0.000
+X 0.352 0.153 1.170
+X -0.395 -0.051 -1.091
+X -0.103 -0.167 -0.071
+X 0.055 0.099 0.040
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+X 0.172 0.211 -0.149
+X 0.611 -0.054 -0.081
+X -0.452 0.001 -0.006
+X 0.000 0.000 -0.001
+X 0.608 1.344 0.261
+X -0.670 -1.137 -0.557
+X -0.107 -0.015 -0.005
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+X -0.034 -0.246 -0.159
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+X -0.701 -0.222 -1.254
+X 0.000 0.000 0.000
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+32
+ -0.018 0.050 -0.032
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+X 0.482 0.891 -0.107
+X 0.135 -0.058 0.092
+X -0.517 -0.496 -0.067
+X -0.103 -1.147 0.116
+X 0.051 0.806 -0.070
+X -0.003 -0.002 0.003
+X -0.709 0.059 -0.650
+X 0.659 -0.031 0.713
+X 0.025 0.041 0.022
+X -0.017 -0.027 -0.013
+X 0.000 0.000 0.000
+X 0.000 0.000 0.000
+X 0.000 0.000 0.000
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+X 0.003 0.004 0.001
+X -0.272 0.203 0.026
+X 0.227 -0.161 0.025
+X -0.349 -0.277 -0.995
+X 0.390 0.194 0.906
+X 0.000 0.000 0.000
+X 0.000 0.000 0.000
+X 0.000 0.000 0.000
+X 0.000 0.000 0.000
+32
+ 0.060 -0.028 -0.032
+X 0.000 0.000 0.000
+X 0.000 0.000 0.000
+X -0.956 -0.083 0.421
+X 0.020 -0.113 0.086
+X 0.606 0.212 -0.400
+X 1.079 0.000 0.103
+X -0.746 0.010 -0.116
+X 0.003 -0.001 -0.007
+X 0.188 0.607 -0.129
+X -0.172 -0.656 0.086
+X -0.107 -0.034 0.038
+X 0.061 0.018 -0.024
+X 0.000 0.000 0.000
+X 0.000 0.000 0.000
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+X 0.000 0.000 0.000
+X 0.000 0.000 0.000
+X 0.000 0.000 0.000
+X -0.008 -0.002 0.004
+X -0.224 0.190 -0.342
+X 0.182 -0.225 0.239
+X 0.336 0.729 0.120
+X -0.263 -0.653 -0.080
+X 0.000 0.000 0.000
+X 0.000 0.000 0.000
+X 0.000 0.000 0.000
+X 0.000 0.000 0.000
+32
+ -0.022 0.089 -0.067
+X 0.000 0.000 0.000
+X 0.000 0.000 0.000
+X -0.107 -0.743 -0.092
+X 0.049 -0.022 -0.139
+X 0.006 0.548 0.258
+X 0.486 0.634 -0.101
+X -0.410 -0.433 0.055
+X -0.000 0.005 -0.002
+X -0.088 0.392 0.845
+X -0.129 -0.244 -0.781
+X 0.052 0.036 0.007
+X -0.026 -0.015 -0.004
+X 0.000 0.000 0.000
+X 0.000 0.000 0.000
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+X 0.000 0.000 0.000
+X 0.000 0.000 0.000
+X -0.005 -0.005 -0.000
+X 0.101 -0.022 0.318
+X -0.094 0.057 -0.316
+X 0.859 -0.631 0.244
+X -0.693 0.441 -0.291
+X 0.000 0.000 0.000
+X 0.000 0.000 0.000
+X 0.000 0.000 0.000
+X 0.000 0.000 0.000
+32
+ -0.003 0.037 -0.034
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+X 0.000 0.000 0.000
+X -0.082 0.646 -0.551
+X 0.112 0.088 0.045
+X -0.118 -0.529 0.271
+X 0.464 -0.551 0.676
+X -0.371 0.346 -0.446
+X 0.001 -0.004 0.007
+X -0.094 -1.277 -0.499
+X 0.020 1.008 0.480
+X -0.106 0.110 -0.028
+X 0.066 -0.071 0.024
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+32
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+32
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+X 0.007 -0.251 -0.181
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+X 1.000 -0.246 0.358
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+X 0.000 0.000 0.000
+X 0.000 0.000 0.000
+32
+ 0.004 0.024 -0.029
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+X 0.000 0.000 0.000
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+X 0.509 0.118 -0.661
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+X -1.301 0.303 -0.737
+X 1.140 0.049 0.714
+X 0.079 0.040 -0.025
+X -0.052 -0.024 0.018
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+X 0.000 0.000 0.000
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+X 0.000 0.000 0.000
+X 0.000 0.000 0.000
+X 0.000 0.000 0.000
+X 0.006 0.002 -0.003
+X -0.127 -0.059 -0.044
+X 0.108 0.043 0.057
+X -0.298 -1.464 -0.544
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diff --git a/regtest/basic/rt-maxent-4/plumed.dat b/regtest/basic/rt-maxent-4/plumed.dat
index 01a35e84c..a83b5206e 100644
--- a/regtest/basic/rt-maxent-4/plumed.dat
+++ b/regtest/basic/rt-maxent-4/plumed.dat
@@ -51,4 +51,5 @@ FMT=%f
PRINT ...
ARG=j1,j2,j3,j4,j5,j6,j7
STRIDE=10 FILE=colvar
+FMT=%8.4f
... PRINT
diff --git a/regtest/basic/rt-maxent-5/colvar.0.reference b/regtest/basic/rt-maxent-5/colvar.0.reference
index 5eab53e5f..3d448e518 100644
--- a/regtest/basic/rt-maxent-5/colvar.0.reference
+++ b/regtest/basic/rt-maxent-5/colvar.0.reference
@@ -1,12 +1,12 @@
#! FIELDS time j1 j2 j3 j4 j5 j6 j7
- 0.000000 10.593483 3.991452 1.118545 4.535487 0.475877 3.268256 2.494038
- 10.000000 0.434136 5.242676 8.251033 2.614029 2.163582 1.404990 3.060875
- 20.000000 8.773931 5.879753 0.553086 2.525985 0.801487 5.792088 3.228069
- 30.000000 11.029838 4.528773 0.806521 1.946002 2.278457 5.655640 3.855359
- 40.000000 11.409602 5.596347 1.285364 6.497764 0.862320 5.707814 3.940420
- 50.000000 10.884786 7.565206 7.428449 1.896450 2.445897 0.199139 0.485447
- 60.000000 9.955792 6.507668 3.312648 2.071214 1.027960 5.799985 3.992038
- 70.000000 10.813602 6.746135 1.546803 2.864772 0.867356 5.453021 3.726299
- 80.000000 9.101818 4.966712 2.885810 1.886507 1.283637 5.363055 3.999512
- 90.000000 3.487607 7.466811 8.803344 2.460335 1.176599 5.220447 3.965647
- 100.000000 3.532403 4.893175 11.478312 2.051419 2.229474 5.371195 3.878713
+ 0.000000 10.5935 3.9915 1.1185 4.5355 0.4759 3.2683 2.4940
+ 10.000000 0.4341 5.2427 8.2510 2.6140 2.1636 1.4050 3.0609
+ 20.000000 8.7739 5.8798 0.5531 2.5260 0.8015 5.7921 3.2281
+ 30.000000 11.0298 4.5288 0.8065 1.9460 2.2785 5.6556 3.8554
+ 40.000000 11.4096 5.5963 1.2854 6.4978 0.8623 5.7078 3.9404
+ 50.000000 10.8848 7.5652 7.4284 1.8964 2.4459 0.1991 0.4854
+ 60.000000 9.9558 6.5077 3.3126 2.0712 1.0280 5.8000 3.9920
+ 70.000000 10.8136 6.7461 1.5468 2.8648 0.8674 5.4530 3.7263
+ 80.000000 9.1018 4.9667 2.8858 1.8865 1.2836 5.3631 3.9995
+ 90.000000 3.4876 7.4668 8.8033 2.4603 1.1766 5.2204 3.9656
+ 100.000000 3.5324 4.8932 11.4783 2.0514 2.2295 5.3712 3.8787
diff --git a/regtest/basic/rt-maxent-5/colvar.1.reference b/regtest/basic/rt-maxent-5/colvar.1.reference
index 5eab53e5f..3d448e518 100644
--- a/regtest/basic/rt-maxent-5/colvar.1.reference
+++ b/regtest/basic/rt-maxent-5/colvar.1.reference
@@ -1,12 +1,12 @@
#! FIELDS time j1 j2 j3 j4 j5 j6 j7
- 0.000000 10.593483 3.991452 1.118545 4.535487 0.475877 3.268256 2.494038
- 10.000000 0.434136 5.242676 8.251033 2.614029 2.163582 1.404990 3.060875
- 20.000000 8.773931 5.879753 0.553086 2.525985 0.801487 5.792088 3.228069
- 30.000000 11.029838 4.528773 0.806521 1.946002 2.278457 5.655640 3.855359
- 40.000000 11.409602 5.596347 1.285364 6.497764 0.862320 5.707814 3.940420
- 50.000000 10.884786 7.565206 7.428449 1.896450 2.445897 0.199139 0.485447
- 60.000000 9.955792 6.507668 3.312648 2.071214 1.027960 5.799985 3.992038
- 70.000000 10.813602 6.746135 1.546803 2.864772 0.867356 5.453021 3.726299
- 80.000000 9.101818 4.966712 2.885810 1.886507 1.283637 5.363055 3.999512
- 90.000000 3.487607 7.466811 8.803344 2.460335 1.176599 5.220447 3.965647
- 100.000000 3.532403 4.893175 11.478312 2.051419 2.229474 5.371195 3.878713
+ 0.000000 10.5935 3.9915 1.1185 4.5355 0.4759 3.2683 2.4940
+ 10.000000 0.4341 5.2427 8.2510 2.6140 2.1636 1.4050 3.0609
+ 20.000000 8.7739 5.8798 0.5531 2.5260 0.8015 5.7921 3.2281
+ 30.000000 11.0298 4.5288 0.8065 1.9460 2.2785 5.6556 3.8554
+ 40.000000 11.4096 5.5963 1.2854 6.4978 0.8623 5.7078 3.9404
+ 50.000000 10.8848 7.5652 7.4284 1.8964 2.4459 0.1991 0.4854
+ 60.000000 9.9558 6.5077 3.3126 2.0712 1.0280 5.8000 3.9920
+ 70.000000 10.8136 6.7461 1.5468 2.8648 0.8674 5.4530 3.7263
+ 80.000000 9.1018 4.9667 2.8858 1.8865 1.2836 5.3631 3.9995
+ 90.000000 3.4876 7.4668 8.8033 2.4603 1.1766 5.2204 3.9656
+ 100.000000 3.5324 4.8932 11.4783 2.0514 2.2295 5.3712 3.8787
diff --git a/regtest/basic/rt-maxent-5/colvar.2.reference b/regtest/basic/rt-maxent-5/colvar.2.reference
index 5eab53e5f..3d448e518 100644
--- a/regtest/basic/rt-maxent-5/colvar.2.reference
+++ b/regtest/basic/rt-maxent-5/colvar.2.reference
@@ -1,12 +1,12 @@
#! FIELDS time j1 j2 j3 j4 j5 j6 j7
- 0.000000 10.593483 3.991452 1.118545 4.535487 0.475877 3.268256 2.494038
- 10.000000 0.434136 5.242676 8.251033 2.614029 2.163582 1.404990 3.060875
- 20.000000 8.773931 5.879753 0.553086 2.525985 0.801487 5.792088 3.228069
- 30.000000 11.029838 4.528773 0.806521 1.946002 2.278457 5.655640 3.855359
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diff --git a/regtest/basic/rt-maxent-5/config b/regtest/basic/rt-maxent-5/config
index c3cf79a02..3778b0c63 100644
--- a/regtest/basic/rt-maxent-5/config
+++ b/regtest/basic/rt-maxent-5/config
@@ -1,3 +1,3 @@
mpiprocs=6
type=driver
-arg="--plumed plumed.dat --mf_xtc traj.xtc --dump-forces forces --multi 3 --dump-forces-fmt=%8.4f --debug-dd yes"
+arg="--plumed plumed.dat --mf_xtc traj.xtc --dump-forces forces --multi 3 --dump-forces-fmt=%8.3f --debug-dd yes"
diff --git a/regtest/basic/rt-maxent-5/forces.0.reference b/regtest/basic/rt-maxent-5/forces.0.reference
index c1d9dba47..18958a093 100644
--- a/regtest/basic/rt-maxent-5/forces.0.reference
+++ b/regtest/basic/rt-maxent-5/forces.0.reference
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diff --git a/regtest/basic/rt-maxent-5/forces.1.reference b/regtest/basic/rt-maxent-5/forces.1.reference
index c1d9dba47..18958a093 100644
--- a/regtest/basic/rt-maxent-5/forces.1.reference
+++ b/regtest/basic/rt-maxent-5/forces.1.reference
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diff --git a/regtest/basic/rt-maxent-5/forces.2.reference b/regtest/basic/rt-maxent-5/forces.2.reference
index f9907cf80..5db5f7be7 100644
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index f9907cf80..5db5f7be7 100644
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index c1d9dba47..18958a093 100644
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diff --git a/regtest/basic/rt-maxent-5/forces.5.reference b/regtest/basic/rt-maxent-5/forces.5.reference
index c1d9dba47..18958a093 100644
--- a/regtest/basic/rt-maxent-5/forces.5.reference
+++ b/regtest/basic/rt-maxent-5/forces.5.reference
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diff --git a/regtest/basic/rt-maxent-5/plumed.0.dat b/regtest/basic/rt-maxent-5/plumed.0.dat
index 01a35e84c..a83b5206e 100644
--- a/regtest/basic/rt-maxent-5/plumed.0.dat
+++ b/regtest/basic/rt-maxent-5/plumed.0.dat
@@ -51,4 +51,5 @@ FMT=%f
PRINT ...
ARG=j1,j2,j3,j4,j5,j6,j7
STRIDE=10 FILE=colvar
+FMT=%8.4f
... PRINT
diff --git a/regtest/basic/rt-maxent-5/plumed.1.dat b/regtest/basic/rt-maxent-5/plumed.1.dat
index a6f34e593..c31de2e6f 100644
--- a/regtest/basic/rt-maxent-5/plumed.1.dat
+++ b/regtest/basic/rt-maxent-5/plumed.1.dat
@@ -51,4 +51,5 @@ FMT=%f
PRINT ...
ARG=j1,j2,j3,j4,j5,j6,j7
STRIDE=10 FILE=colvar
+FMT=%8.4f
... PRINT
diff --git a/regtest/basic/rt-maxent-5/plumed.2.dat b/regtest/basic/rt-maxent-5/plumed.2.dat
index 01a35e84c..a83b5206e 100644
--- a/regtest/basic/rt-maxent-5/plumed.2.dat
+++ b/regtest/basic/rt-maxent-5/plumed.2.dat
@@ -51,4 +51,5 @@ FMT=%f
PRINT ...
ARG=j1,j2,j3,j4,j5,j6,j7
STRIDE=10 FILE=colvar
+FMT=%8.4f
... PRINT
--
GitLab
From 8a5eead3385034e8c4e6e036e38a7a9c9dc6bf2d Mon Sep 17 00:00:00 2001
From: Giovanni Bussi <giovanni.bussi@gmail.com>
Date: Mon, 5 Aug 2019 11:43:38 +0200
Subject: [PATCH 167/167] maxent regtests: further decreased number of digits
---
regtest/basic/rt-maxent-1/config | 2 +-
regtest/basic/rt-maxent-1/forces.reference | 6866 +++++++++---------
regtest/basic/rt-maxent-2/config | 2 +-
regtest/basic/rt-maxent-2/forces.reference | 6866 +++++++++---------
regtest/basic/rt-maxent-4/config | 2 +-
regtest/basic/rt-maxent-4/forces.0.reference | 6866 +++++++++---------
regtest/basic/rt-maxent-4/forces.1.reference | 6866 +++++++++---------
regtest/basic/rt-maxent-4/forces.2.reference | 6866 +++++++++---------
regtest/basic/rt-maxent-4/forces.3.reference | 6866 +++++++++---------
regtest/basic/rt-maxent-4/forces.4.reference | 6866 +++++++++---------
regtest/basic/rt-maxent-4/forces.5.reference | 6866 +++++++++---------
regtest/basic/rt-maxent-5/config | 2 +-
regtest/basic/rt-maxent-5/forces.0.reference | 6866 +++++++++---------
regtest/basic/rt-maxent-5/forces.1.reference | 6866 +++++++++---------
regtest/basic/rt-maxent-5/forces.2.reference | 6866 +++++++++---------
regtest/basic/rt-maxent-5/forces.3.reference | 6866 +++++++++---------
regtest/basic/rt-maxent-5/forces.4.reference | 6866 +++++++++---------
regtest/basic/rt-maxent-5/forces.5.reference | 6866 +++++++++---------
18 files changed, 48066 insertions(+), 48066 deletions(-)
diff --git a/regtest/basic/rt-maxent-1/config b/regtest/basic/rt-maxent-1/config
index 0b1f8bc4b..efa1525d9 100644
--- a/regtest/basic/rt-maxent-1/config
+++ b/regtest/basic/rt-maxent-1/config
@@ -1,2 +1,2 @@
type=driver
-arg="--plumed plumed.dat --mf_xtc traj.xtc --dump-forces forces --dump-forces-fmt=%8.3f"
+arg="--plumed plumed.dat --mf_xtc traj.xtc --dump-forces forces --dump-forces-fmt=%8.2f"
diff --git a/regtest/basic/rt-maxent-1/forces.reference b/regtest/basic/rt-maxent-1/forces.reference
index 18958a093..250a0554e 100644
--- a/regtest/basic/rt-maxent-1/forces.reference
+++ b/regtest/basic/rt-maxent-1/forces.reference
@@ -1,3434 +1,3434 @@
32
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-32
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-X -0.388 0.090 -0.040
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-X 0.254 -0.363 0.689
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diff --git a/regtest/basic/rt-maxent-2/config b/regtest/basic/rt-maxent-2/config
index 0b1f8bc4b..efa1525d9 100644
--- a/regtest/basic/rt-maxent-2/config
+++ b/regtest/basic/rt-maxent-2/config
@@ -1,2 +1,2 @@
type=driver
-arg="--plumed plumed.dat --mf_xtc traj.xtc --dump-forces forces --dump-forces-fmt=%8.3f"
+arg="--plumed plumed.dat --mf_xtc traj.xtc --dump-forces forces --dump-forces-fmt=%8.2f"
diff --git a/regtest/basic/rt-maxent-2/forces.reference b/regtest/basic/rt-maxent-2/forces.reference
index e05786a47..957f92b99 100644
--- a/regtest/basic/rt-maxent-2/forces.reference
+++ b/regtest/basic/rt-maxent-2/forces.reference
@@ -1,3434 +1,3434 @@
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diff --git a/regtest/basic/rt-maxent-4/config b/regtest/basic/rt-maxent-4/config
index 533ac3572..e5c0752aa 100644
--- a/regtest/basic/rt-maxent-4/config
+++ b/regtest/basic/rt-maxent-4/config
@@ -1,3 +1,3 @@
mpiprocs=6
type=driver
-arg="--plumed plumed.dat --mf_xtc traj.xtc --dump-forces forces --dump-forces-fmt=%8.3f --debug-dd yes"
+arg="--plumed plumed.dat --mf_xtc traj.xtc --dump-forces forces --dump-forces-fmt=%8.2f --debug-dd yes"
diff --git a/regtest/basic/rt-maxent-4/forces.0.reference b/regtest/basic/rt-maxent-4/forces.0.reference
index 18958a093..250a0554e 100644
--- a/regtest/basic/rt-maxent-4/forces.0.reference
+++ b/regtest/basic/rt-maxent-4/forces.0.reference
@@ -1,3434 +1,3434 @@
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diff --git a/regtest/basic/rt-maxent-4/forces.1.reference b/regtest/basic/rt-maxent-4/forces.1.reference
index 18958a093..250a0554e 100644
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index 18958a093..250a0554e 100644
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diff --git a/regtest/basic/rt-maxent-4/forces.3.reference b/regtest/basic/rt-maxent-4/forces.3.reference
index 18958a093..250a0554e 100644
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diff --git a/regtest/basic/rt-maxent-4/forces.4.reference b/regtest/basic/rt-maxent-4/forces.4.reference
index 18958a093..250a0554e 100644
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index 18958a093..250a0554e 100644
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diff --git a/regtest/basic/rt-maxent-5/config b/regtest/basic/rt-maxent-5/config
index 3778b0c63..7701f6259 100644
--- a/regtest/basic/rt-maxent-5/config
+++ b/regtest/basic/rt-maxent-5/config
@@ -1,3 +1,3 @@
mpiprocs=6
type=driver
-arg="--plumed plumed.dat --mf_xtc traj.xtc --dump-forces forces --multi 3 --dump-forces-fmt=%8.3f --debug-dd yes"
+arg="--plumed plumed.dat --mf_xtc traj.xtc --dump-forces forces --multi 3 --dump-forces-fmt=%8.2f --debug-dd yes"
diff --git a/regtest/basic/rt-maxent-5/forces.0.reference b/regtest/basic/rt-maxent-5/forces.0.reference
index 18958a093..250a0554e 100644
--- a/regtest/basic/rt-maxent-5/forces.0.reference
+++ b/regtest/basic/rt-maxent-5/forces.0.reference
@@ -1,3434 +1,3434 @@
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diff --git a/regtest/basic/rt-maxent-5/forces.1.reference b/regtest/basic/rt-maxent-5/forces.1.reference
index 18958a093..250a0554e 100644
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diff --git a/regtest/basic/rt-maxent-5/forces.2.reference b/regtest/basic/rt-maxent-5/forces.2.reference
index 5db5f7be7..15a15da38 100644
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index 5db5f7be7..15a15da38 100644
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diff --git a/regtest/basic/rt-maxent-5/forces.4.reference b/regtest/basic/rt-maxent-5/forces.4.reference
index 18958a093..250a0554e 100644
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diff --git a/regtest/basic/rt-maxent-5/forces.5.reference b/regtest/basic/rt-maxent-5/forces.5.reference
index 18958a093..250a0554e 100644
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--
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