PLUMED-NEST

Project ID: plumID:19.068
Source: model/metad-model/plumed.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. 
UNITSThis command sets the internal units for the code. More details NATURAL use natural units

The UNITS action with label  calculates somethingpThe 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

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=p.x
  FILE a file in which the list of added hills is stored=Hills.data
  PACEthe frequency for hill addition=500
  HEIGHTthe heights of the Gaussian hills=1
  SIGMAthe widths of the Gaussian hills=0.185815
  BIASFACTORuse well tempered metadynamics and use this bias factor=10
  INTERVALone dimensional lower and upper limits, outside the limits the system will not feel the biasing force=-2.9,2.9
  GRID_MINthe lower bounds for the grid=-3
  GRID_MAXthe upper bounds for the grid=3
  GRID_BINthe number of bins for the grid=300
  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=p.x,p.y,metad.bias,metad.rct,metad.maxbias

ENDPLUMEDTerminate plumed input. More details

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