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Commit a4b746e8 authored by Gareth Tribello's avatar Gareth Tribello
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Fixed some further spelling mistakes

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...@@ -30,7 +30,7 @@ for file in *PP.md automatic/*.txt ../CHANGES/*.md tutorials/*.txt tutorials/*.s ...@@ -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//' | 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}{ awk 'BEGIN{inp=0}{
if($1=="\\endplumedfile" || $1=="\\f]" || $1=="\\f}" || $1=="\\endauxfile" || $1=="\\endverbatim" || $1=="\\endcode"){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($1,"\\code{")!=0 ){inp=1;}
else if(inp==0){ else if(inp==0){
skip=0; skip=0;
for(i=1;i<=NF;++i){ for(i=1;i<=NF;++i){
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...@@ -950,3 +950,16 @@ initio ...@@ -950,3 +950,16 @@ initio
inp inp
dinucleotide dinucleotide
monophosphate monophosphate
minima
analytical
eigenvectors
paramagnetic
PDF
regex
nanotube
covalent
amino
filename
covariance
peptide
kinase
...@@ -24,7 +24,7 @@ V(\vec{s},t) = \sum_{ k \tau < t} W(k \tau) ...@@ -24,7 +24,7 @@ V(\vec{s},t) = \sum_{ k \tau < t} W(k \tau)
where \f$ \tau \f$ is the Gaussian deposition stride, 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 \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 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: time limit, the bias potential converges to minus the free energy as a function of the CVs:
\f[ \f[
...@@ -301,7 +301,7 @@ The resulting plot should look like the following: ...@@ -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." \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 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 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. by the following intervals in phi space: basin A, -3<phi<-1, basin B, 0.5<phi<1.5.
......
...@@ -326,7 +326,7 @@ must pass them in a particular order in order to pass between these two conforma ...@@ -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 } } 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] \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 \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 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: 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 ...@@ -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. 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 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$, is calculated in the two formulas above. For example
this distance can be calculated using the \ref RMSD distance or it can be calculated by measuring the sum of the squares of a set of displacements this distance can be calculated using the \ref RMSD distance or it can be calculated by measuring the sum of the squares of a set of displacements
in collective variable values (see \ref TARGET). Changing the manner in which the distance between path way points is calculated thus provides a in collective variable values (see \ref TARGET). Changing the manner in which the distance between path way points is calculated thus provides a
way to control the level of detail that is incorporated in the description of the reaction \ref PATH. way to control the level of detail that is incorporated in the description of the reaction \ref PATH.
...@@ -402,7 +402,7 @@ and even using \ref PATH collective variables that change adaptively as the simu ...@@ -402,7 +402,7 @@ and even using \ref PATH collective variables that change adaptively as the simu
for solving your particular problem. Having said that, however, there is some general guidance on setting up \ref PATH collective variable and it is for solving your particular problem. Having said that, however, there is some general guidance on setting up \ref PATH collective variable and it is
this that we will focus on in this section. The first thing that you will need to double check is the spacing between the frames in your this that we will focus on in this section. The first thing that you will need to double check is the spacing between the frames in your
\ref PATH. Lets suppose that your \ref PATH has \f$N\f$ of these way markers upon it you will need to calculate is the \f$N \times N\f$ matrix of \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: 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 \anchor marvel-2-good-matrix-fig
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...@@ -269,7 +269,7 @@ Run your simulation and check the timing. Which is the most expensive action now ...@@ -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. 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 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 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: Time the simulation using the following lines to perform METAD:
\plumedfile \plumedfile
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