PLUMED-NEST-TEST-SITE

Project ID: plumID:23.003
Source: Case_2/Prep/torsion_MetaD/plumed.dat
Originally used with PLUMED version: 2.8
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

thetaThe TORSION action with label theta calculates the following quantities:
 Quantity   
 Type   
 Description  
theta
scalar
the TORSION involving these atoms: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=1,2,3,4
  
METADUsed to performed metadynamics on one or more collective variables. More details ...

ARGthe labels of the scalars on which the bias will act=theta
SIGMAthe widths of the Gaussian hills=0.5
HEIGHTthe heights of the Gaussian hills=2.4777090399459767     # kJ/mol
PACEthe frequency for hill addition=500        # should be nstexpanded
GRID_MINthe lower bounds for the grid=-pi
GRID_MAXthe upper bounds for the grid=pi
GRID_BINthe number of bins for the grid=100
TEMPthe system temperature - this is only needed if you are doing well-tempered metadynamics=298
BIASFACTORuse well tempered metadynamics and use this bias factor=10
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
FILE a file in which the list of added hills is stored=HILLS
... METAD

PRINTPrint quantities to a file. More details STRIDE the frequency with which the quantities of interest should be output=10 ARGthe labels of the values that you would like to print to the file=theta,metad.bias FILEthe name of the file on which to output these quantities=COLVAR