Skip to content
Snippets Groups Projects
Commit 6f36947c authored by carlocamilloni's avatar carlocamilloni
Browse files

fixes in user doc

parent 8421977e
No related branches found
No related tags found
No related merge requests found
...@@ -55,7 +55,7 @@ eRMSD measures the distance between structures by considering only the relative ...@@ -55,7 +55,7 @@ eRMSD measures the distance between structures by considering only the relative
2. Calculate all pairwise distance vectors \f$ \vec{r}_{i,j} \f$ among base centers. 2. Calculate all pairwise distance vectors \f$ \vec{r}_{i,j} \f$ among base centers.
3. Rescale distance vectors as \f$ \tilde{\vec{r}}_{i,j} = (r_x/a,r_y/a,r_z/b) \f$, where a=b=5 \AA, c= 3 \AA. This rescaling has the effect of weghting more deviations on the z-axis with respect to the x/y directions. 3. Rescale distance vectors as \f$ \tilde{\vec{r}}_{i,j} = (r_x/a,r_y/a,r_z/b) \f$, where a=b=5 \r{A}, c=3 \r{A}. This rescaling has the effect of weghting more deviations on the z-axis with respect to the x/y directions.
4. Calculate the G vectors 4. Calculate the G vectors
......
...@@ -33,7 +33,7 @@ ...@@ -33,7 +33,7 @@
namespace PLMD { namespace PLMD {
namespace dimred { namespace dimred {
//+PLUMEDOC ANALYSIS OUTPUT_PCA_PROJECTION //+PLUMEDOC DIMRED OUTPUT_PCA_PROJECTION
/* /*
This is used to output the projection calculated by principle component analysis This is used to output the projection calculated by principle component analysis
......
...@@ -25,7 +25,7 @@ ...@@ -25,7 +25,7 @@
namespace PLMD { namespace PLMD {
namespace dimred { namespace dimred {
//+PLUMEDOC ANALYSIS SKETCH_MAP //+PLUMEDOC DIMRED SKETCH_MAP
/* /*
This can be used to output the data that has been stored in an Analysis object. This can be used to output the data that has been stored in an Analysis object.
......
...@@ -35,8 +35,7 @@ ...@@ -35,8 +35,7 @@
using namespace std; using namespace std;
namespace PLMD namespace PLMD {
{
namespace generic { namespace generic {
//+PLUMEDOC GENERIC PLUMED //+PLUMEDOC GENERIC PLUMED
......
...@@ -88,7 +88,7 @@ we use to calculate our PAMM components are thus: ...@@ -88,7 +88,7 @@ we use to calculate our PAMM components are thus:
In the above \f$N_k\f$ is a normalisation factor that is calculated based on \f$\Sigma\f$. The vector \f$\mathbf{s}\f$ is a vector of quantities In the above \f$N_k\f$ is a normalisation factor that is calculated based on \f$\Sigma\f$. The vector \f$\mathbf{s}\f$ is a vector of quantities
that are calculated by the \ref TORSIONS actions. This vector must be two dimensional and in this case each component is the value of a that are calculated by the \ref TORSIONS actions. This vector must be two dimensional and in this case each component is the value of a
torsion angle. If we look at the two \ref TORSIONS actions in the above we are calculating the \f$\phi\f$ and \f$\psi\f$ backbone torsional torsion angle. If we look at the two \ref TORSIONS actions in the above we are calculating the \f$\phi\f$ and \f$\psi\f$ backbone torsional
angles in a protein (Note the use of \ref MOLFINTO to make specification of atoms straightforward). We thus calculate the values of our angles in a protein (Note the use of \ref MOLINFO to make specification of atoms straightforward). We thus calculate the values of our
2 \f$ \{ \phi \} \f$ kernels 3 times. The first time we use the \f$\phi\f$ and \f$\psi\f$ angles in the 2nd resiude of the protein, 2 \f$ \{ \phi \} \f$ kernels 3 times. The first time we use the \f$\phi\f$ and \f$\psi\f$ angles in the 2nd resiude of the protein,
the second time it is the \f$\phi\f$ and \f$\psi\f$ angles of the 3rd residue of the protein and the third time it is the \f$\phi\f$ and \f$\psi\f$ angles the second time it is the \f$\phi\f$ and \f$\psi\f$ angles of the 3rd residue of the protein and the third time it is the \f$\phi\f$ and \f$\psi\f$ angles
of the 4th residue in the protein. The final two quantities that are output by the print command, p.mean-1 and p.mean-2, are the averages of the 4th residue in the protein. The final two quantities that are output by the print command, p.mean-1 and p.mean-2, are the averages
......
...@@ -178,7 +178,7 @@ OUTPUT_COLVAR_FILE USE_OUTPUT_DATA_FROM=ll2 FILE=mylandmarks ...@@ -178,7 +178,7 @@ OUTPUT_COLVAR_FILE USE_OUTPUT_DATA_FROM=ll2 FILE=mylandmarks
When landmark selection is performed in this way a weight is ascribed to each of the landmark configurations. This weight is When landmark selection is performed in this way a weight is ascribed to each of the landmark configurations. This weight is
calculated by summing the weights of all the trajectory frames in each of the landmarks Voronoi polyhedra calculated by summing the weights of all the trajectory frames in each of the landmarks Voronoi polyhedra
(https://en.wikipedia.org/wiki/Voronoi_diagram). The weight of each trajectory frame is one unless you are reweighting using the (https://en.wikipedia.org/wiki/Voronoi_diagram). The weight of each trajectory frame is one unless you are reweighting using the
formula described in the \ref analysisbas to counteract the fact of a simulation bias or an elevated temperature. If you are reweighting formula described in the \ref analysisbias to counteract the fact of a simulation bias or an elevated temperature. If you are reweighting
using these formula the weight of each of the points is equal to the exponential term in the numerator of these expressions. using these formula the weight of each of the points is equal to the exponential term in the numerator of these expressions.
\section dimred Dimensionality Reduction \section dimred Dimensionality Reduction
......
...@@ -181,7 +181,7 @@ forcefield. ...@@ -181,7 +181,7 @@ forcefield.
\section usingbase Extracting all the base quantities \section usingbase Extracting all the base quantities
There may be occasions where you want to get information on all the individual colvar values that you have calculated. There may be occasions where you want to get information on all the individual colvar values that you have calculated.
For example you might want to output the values of all the coordination numbers calculated by a \ref COORDINATIONNUMERS For example you might want to output the values of all the coordination numbers calculated by a \ref COORDINATIONNUMBER
action. You can thus use the following commands to extract this sort of information. action. You can thus use the following commands to extract this sort of information.
@MCOLVARA@ @MCOLVARA@
......
...@@ -370,7 +370,7 @@ possible kinds of innocuous errors: ...@@ -370,7 +370,7 @@ possible kinds of innocuous errors:
some feature introduced in PLUMED in a newer version. some feature introduced in PLUMED in a newer version.
- If `plumed` executable is newer than the test suite, the tests might fail since some - If `plumed` executable is newer than the test suite, the tests might fail since some
non-backward compatible change was made in PLUMED. We try to keep the number non-backward compatible change was made in PLUMED. We try to keep the number
of non-backward compatible changes small, but as you can see in the \ref Changelog there of non-backward compatible changes small, but as you can see in the \ref ChangeLog there
are typically a few of them at every new major release. are typically a few of them at every new major release.
\attention \attention
......
...@@ -267,7 +267,7 @@ PLUMED: 4A 2 dfast 108 0.135210 0. ...@@ -267,7 +267,7 @@ PLUMED: 4A 2 dfast 108 0.135210 0.
... ...
\endverbatim \endverbatim
Notice the usage of `x2` as a variable for the switching function (see \switchingfunction). Notice the usage of `x2` as a variable for the switching function (see \ref switchingfunction).
\page Time Time your Input \page Time Time your Input
......
...@@ -36,7 +36,7 @@ parameters corrected to be used with long-range Coulomb solvers \cite Price-JCP- ...@@ -36,7 +36,7 @@ parameters corrected to be used with long-range Coulomb solvers \cite Price-JCP-
The system contains 1 Na, 1 Cl, and 106 water molecules (total 320 atoms). The system contains 1 Na, 1 Cl, and 106 water molecules (total 320 atoms).
\anchor ves-school-2017-metad-NaCl \anchor ves-school-2017-metad-NaCl
\image html ves-lugano2017-metad_nacl.png "NaCl in water" \image html ves-lugano2017-metad_NaCl.png "NaCl in water"
\subsection ves-lugano2017-metad-subsection-2 Perform an unbiased simulation and control the distance Na-Cl \subsection ves-lugano2017-metad-subsection-2 Perform an unbiased simulation and control the distance Na-Cl
......
0% Loading or .
You are about to add 0 people to the discussion. Proceed with caution.
Finish editing this message first!
Please register or to comment