PLUMED-NEST

Project ID: plumID:19.000
Source: model/plumed-ves.dat
Originally used with PLUMED version: 2.6-dev
Stable: zipped raw stdout - zipped raw stderr - stderr
Master: zipped raw stdout - zipped raw stderr - stderr

Click on the labels of the actions for more information on what each action computes

# vim:ft=plumedEnables syntax highlighting for PLUMED files in vim. See here for more details. 
RESTARTActivate restart. More details
The RESTART action with label  calculates somethingUNITSThis command sets the internal units for the code. More details NATURAL use natural units

eneThe ENERGY action with label ene calculates the following quantities:
 Quantity   
 Type   
 Description  
ene
scalar
the internal energy: ENERGYCalculate the total potential energy of the simulation box. More details
pThe POSITION action with label p calculates the following quantities:
 Quantity   
 Type   
 Description  
p.x
scalar
the x-component of the atom position
p.y
scalar
the y-component of the atom position
p.z
scalar
the z-component of the atom position: POSITIONCalculate the components of the position of an atom or atoms. More details ATOMthe atom number=1

VES_DELTA_FImplementation of VES Delta F method More details ...
  LABELa label for the action so that its output can be referenced in the input to other actions=vesThe VES_DELTA_F action with label ves calculates the following quantities:
 Quantity   
 Type   
 Description  
ves.bias
scalar
the instantaneous value of the bias potential
ves.rct
scalar
the reweighting factor c(t)
ves.work
scalar
the work done by the bias in one AV_STRIDE
  ARGthe labels of the scalars on which the bias will act=p.x
  TEMPtemperature is compulsory, but it can be sometimes fetched from the MD engine=1
  FILE_F0names of files containing local free energies and derivatives=fesA.data
  FILE_F1names of files containing local free energies and derivatives=fesB.data
  BIASFACTOR the gamma bias factor used for well-tempered target p(s)=10.0
  AV_STRIDE number of simulation steps between alpha updates=500
  M_STEP the mu step used for the Omega functional minimization=0.05
  PRINT_STRIDE stride for printing to ALPHA_FILE=100
  ALPHA_FILE file name for output minimization parameters=Alpha.data
... VES_DELTA_F

PRINTPrint quantities to a file. More details FMTthe format that should be used to output real numbers=%g STRIDE the frequency with which the quantities of interest should be output=500 FILEthe name of the file on which to output these quantities=Colvar.data ARGthe labels of the values that you would like to print to the file=p.x,p.y,ves.bias,ves.rct,ene

ENDPLUMEDTerminate plumed input. More details