VES_OUTPUT_TARGET_DISTRIBUTION
This is part of the ves module
It is only available if you configure PLUMED with ./configure –enable-modules=ves . Furthermore, this feature is still being developed so take care when using it and report any problems on the mailing list.

Output target distribution to file.

This action can be used to output target distributions to a grid file, for example to see how they look like before using them in a VES bias. This action only support static target distributions.

This action is normally used through the driver.

Examples

In the following input we define a target distribution that is uniform for argument 1 and a Gaussian for argument 2 and then output it to a file called targetdist-1.data.

Click on the labels of the actions for more information on what each action computes
tested on v2.8
t1_1: TD_UNIFORM 
MINIMA
The minimum of the intervals where the target distribution is taken as uniform.
=-4.0
MAXIMA
The maximum of the intervals where the target distribution is taken as uniform.
=+4.0 t1_2: TD_GAUSSIAN
CENTER1
The centers of the Gaussian distributions.
=-2.0
SIGMA1
The standard deviations of the Gaussian distributions.
=0.5 t1: TD_PRODUCT_DISTRIBUTION
DISTRIBUTIONS
compulsory keyword Labels of the one-dimensional target distribution actions for each argument to be used in the product distribution.
=t1_1,t1_2 VES_OUTPUT_TARGET_DISTRIBUTION ...
GRID_MIN
compulsory keyword the lower bounds for the grid
=-4.0,-4.0
GRID_MAX
compulsory keyword the upper bounds for the grid
=+4.0,+4.0
GRID_BINS
compulsory keyword the number of bins used for the grid.
=100,100
TARGET_DISTRIBUTION
compulsory keyword the target distribution to be used.
=t1
TARGETDIST_FILE
compulsory keyword filename of the file for writing the target distribution
=targetdist-1.data
LOG_TARGETDIST_FILE
filename of the file for writing the log of the target distribution
=targetdist-1.log.data
FMT_GRIDS
the numerical format of the target distribution grids written to file.
=%11.6f ...

This input should be run through the driver by using a command similar to the following one where the trajectory/configuration file configuration.gro is needed to trick the code to exit correctly.

plumed driver --plumed plumed.dat --igro configuration.gro
Glossary of keywords and components
Compulsory keywords
GRID_MIN the lower bounds for the grid
GRID_MAX the upper bounds for the grid
GRID_BINS the number of bins used for the grid.
TARGETDIST_FILE filename of the file for writing the target distribution
TARGET_DISTRIBUTION the target distribution to be used.
Options
DO_1D_PROJECTIONS

( default=off ) Also output the one-dimensional marginal distributions for multi-dimensional target distribution.

GRID_PERIODICITY specify if the individual arguments should be made periodic (YES) or not (NO). By default all arguments are taken as not periodic.
LOG_TARGETDIST_FILE filename of the file for writing the log of the target distribution
FMT_GRIDS the numerical format of the target distribution grids written to file. By default it is %14.9f