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).
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: TORSIONATOMS=5,7,9,15 psi: TORSIONthe four atoms involved in the torsional angleATOMS=7,9,15,17 bf1: BF_FOURIERthe four atoms involved in the torsional angleORDER=5compulsory keyword The order of the basis function expansion.MINIMUM=-picompulsory keyword The minimum of the interval on which the basis functions are defined.MAXIMUM=pi bf2: BF_FOURIERcompulsory keyword The maximum of the interval on which the basis functions are defined.ORDER=5compulsory keyword The order of the basis function expansion.MINIMUM=-picompulsory keyword The minimum of the interval on which the basis functions are defined.MAXIMUM=pi ves1: VES_LINEAR_EXPANSION ...compulsory keyword The maximum of the interval on which the basis functions are defined.ARG=phi,psithe input for this action is the scalar output from one or more other actions.BASIS_FUNCTIONS=bf1,bf2compulsory keyword the label of the one dimensional basis functions that should be used.GRID_BINS=100,100the number of bins used for the grid.PROJ_ARG1=phiarguments for doing projections of the FES or the target distribution..PROJ_ARG2=psi ... VES_OUTPUT_FES ...arguments for doing projections of the FES or the target distribution..BIAS=ves1compulsory keyword the label of the VES bias for to output the free energy surfaces and the bias filesFES_OUTPUT=500how often the FES(s) should be written out to file.FES_PROJ_OUTPUT=500how often the projections of the FES(s) should be written out to file.BIAS_OUTPUT=500how often the bias(es) should be written out to file.COEFFS_INPUT=coeffs.input.data ...compulsory keyword the name of input coefficient file
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
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 |
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. |