VES_OUTPUT_FES
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.

Tool to output biases and free energy surfaces for VES biases from previously obtained coefficients.

This action can be used to output to file biases and free energy surfaces for VES biases from previously obtained coefficients. It should be used through the driver and can only be used in post processing. The VES bias needs to be defined in the exact same way as during the simulation. At the current moment this action does not support dynamic target distributions (e.g. well-tempered).

Compulsory keywords
BIAS the label of the VES bias for to output the free energy surfaces and the bias files
COEFFS_INPUT the name of input coefficient file
Options
BIAS_OUTPUT how often the bias(es) should be written out to file. Note that the value is given in terms of coefficient iterations.
FES_OUTPUT how often the FES(s) should be written out to file. Note that the value is given in terms of coefficient iterations.
FES_PROJ_OUTPUT how often the projections of the FES(s) should be written out to file. Note that the value is given in terms of coefficient iterations.
Examples

In the following input we define a VES bias and then read in the coefficient file coeffs.input.data and output the FES and bias every 500 iterations.

phi:   TORSION ATOMS=5,7,9,15
psi:   TORSION ATOMS=7,9,15,17

bf1: BF_FOURIER ORDER=5 MINIMUM=-pi MAXIMUM=pi
bf2: BF_FOURIER ORDER=5 MINIMUM=-pi MAXIMUM=pi

VES_LINEAR_EXPANSION ...
 ARG=phi,psi
 BASIS_FUNCTIONS=bf1,bf2
 LABEL=ves1
 GRID_BINS=100,100
 PROJ_ARG1=phi
 PROJ_ARG2=psi
... VES_LINEAR_EXPANSION

VES_OUTPUT_FES ...
  BIAS=ves1
  FES_OUTPUT=500
  FES_PROJ_OUTPUT=500
  BIAS_OUTPUT=500
  COEFFS_INPUT=coeffs.input.data
... VES_OUTPUT_FES

The header of coeffs.input.data should look like the following:

#! FIELDS idx_phi idx_psi ves1.coeffs ves1.aux_coeffs index
#! SET time 100.000000
#! SET iteration  10
#! SET type LinearBasisSet
#! SET ndimensions  2
#! SET ncoeffs_total  121
#! SET shape_phi  11
#! SET shape_psi  11

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 correctly define the CVs

plumed driver --plumed plumed.dat --igro configuration.gro