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

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 The TD_UNIFORM action with label t1_1
t1_2: TD_GAUSSIAN 
CENTER1
The centers of the Gaussian distributions. 
=-2.0 
SIGMA1
The standard deviations of the Gaussian distributions. 
=0.5 The TD_GAUSSIAN action with label t1_2
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 The TD_PRODUCT_DISTRIBUTION action with label t1
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 
...The VES_OUTPUT_TARGET_DISTRIBUTION action with label 

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