PLUMED-NEST

Project ID: plumID:19.000
Source: alanine/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. 

phiThe TORSION action with label phi calculates the following quantities:
 Quantity   
 Type   
 Description  
phi
scalar
the TORSION involving these atoms: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=5,7,9,15
psiThe TORSION action with label psi calculates the following quantities:
 Quantity   
 Type   
 Description  
psi
scalar
the TORSION involving these atoms: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=7,9,15,17

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=psi
  TEMPtemperature is compulsory, but it can be sometimes fetched from the MD engine=300.0
  FILE_F0names of files containing local free energies and derivatives=fesB.data
  FILE_F1names of files containing local free energies and derivatives=fesA.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=phi,psi,ves.bias,ves.rct,ves.work

The PRINT action with label  calculates somethingENDPLUMEDTerminate plumed input. More details