PLUMED-NEST

Project ID: plumID:19.068
Source: ala2/plumed-metad.dat
Originally used with PLUMED version: 2.7
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

METADUsed to performed metadynamics on one or more collective variables. More details ...
  LABELa label for the action so that its output can be referenced in the input to other actions=metadThe METAD action with label metad calculates the following quantities:
 Quantity   
 Type   
 Description  
metad.bias
scalar
the instantaneous value of the bias potential
metad.rbias
scalar
the instantaneous value of the bias normalized using the c(t) reweighting factor [rbias=bias-rct].This component can be used to obtain a reweighted histogram.
metad.rct
scalar
the reweighting factor c(t).
metad.maxbias
scalar
the maximum of the metadynamics V(s, t)
  ARGthe labels of the scalars on which the bias will act=phi,psi
  FILE a file in which the list of added hills is stored=Hills.data
  TEMPthe system temperature - this is only needed if you are doing well-tempered metadynamics=300.0
  PACEthe frequency for hill addition=500
  HEIGHTthe heights of the Gaussian hills=1.2
  SIGMAthe widths of the Gaussian hills=0.35,0.35
  BIASFACTORuse well tempered metadynamics and use this bias factor=10.0
  GRID_MINthe lower bounds for the grid=-pi,-pi
  GRID_MAXthe upper bounds for the grid=pi,pi
  GRID_BINthe number of bins for the grid=100,100
  CALC_MAX_BIAS Set to TRUE if you want to compute the maximum of the metadynamics V(s, t)
  CALC_RCT calculate the c(t) reweighting factor and use that to obtain the normalized bias [rbias=bias-rct]
... METAD

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,metad.bias,metad.rct,metad.maxbias

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