PLUMED-NEST

Project ID: plumID:19.000
Source: sodium/plumed-metad.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

#SETTINGS NATOMS=250
# vim:ft=plumedEnables syntax highlighting for PLUMED files in vim. See here for more details. 
LOADLoads a library, possibly defining new actions. More details FILEfile to be loaded=DebyeStructureFactor.cpp
The LOAD action with label  calculates somethingUNITSThis command sets the internal units for the code. More details LENGTHthe units of lengths=A

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
cvThe DEBYE_STRUCTURE_FACTOR action with label cv calculates the following quantities:
 Quantity   
 Type   
 Description  
cv.ds-2.070595
scalar
a quantity calculated by the action DEBYE_STRUCTURE_FACTOR with label cv: DEBYE_STRUCTURE_FACTORThis action is not part of PLUMED and was included by using a LOAD command More details CUTOFF=10.5 ACTIVE_Q=2.070595

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).
  ARGthe labels of the scalars on which the bias will act=cv.*
  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=350
  PACEthe frequency for hill addition=500
  SIGMAthe widths of the Gaussian hills=0.02
  HEIGHTthe heights of the Gaussian hills=10
  BIASFACTORuse well tempered metadynamics and use this bias factor=20
  GRID_MINthe lower bounds for the grid=1.3
  GRID_MAXthe upper bounds for the grid=2.8
  GRID_BINthe number of bins for the grid=200
  CALC_RCT calculate the c(t) reweighting factor and use that to obtain the normalized bias [rbias=bias-rct]
  WALKERS_MPI Switch on MPI version of multiple walkers - not compatible with WALKERS_* options other than WALKERS_DIR
... METAD
PRINTPrint quantities to a file. More details STRIDE the frequency with which the quantities of interest should be output=500  FMTthe format that should be used to output real numbers=%g 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=cv.*,ene,metad.bias,metad.rct

ENDPLUMEDTerminate plumed input. More details