PLUMED-NEST

Project ID: plumID:19.040
Source: comet/metad_2d/plumed.dat
Originally used with PLUMED version: 2.3
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

#RESTART

phi1The TORSION action with label phi1 calculates the following quantities:
 Quantity   
 Type   
 Description  
phi1
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
phi2The TORSION action with label phi2 calculates the following quantities:
 Quantity   
 Type   
 Description  
phi2
scalar
the TORSION involving these atoms: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=15,17,19,25
phi3The TORSION action with label phi3 calculates the following quantities:
 Quantity   
 Type   
 Description  
phi3
scalar
the TORSION involving these atoms: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=25,27,29,35

#cosphi1: MATHEVAL ARG=phi1 FUNC=0.5+cos(x-0.75) PERIODIC=NO
#cosphi2: MATHEVAL ARG=phi2 FUNC=0.5+cos(x-0.75) PERIODIC=NO
#cosphi3: MATHEVAL ARG=phi3 FUNC=0.5+cos(x-0.75) PERIODIC=NO

metadThe METAD action with label metad calculates the following quantities:
 Quantity   
 Type   
 Description  
metad.bias
scalar
the instantaneous value of the bias potential: METADUsed to performed metadynamics on one or more collective variables. More details ARGthe labels of the scalars on which the bias will act=phi1,phi2 PACEthe frequency for hill addition=2000 HEIGHTthe heights of the Gaussian hills=3 SIGMAthe widths of the Gaussian hills=0.1,0.1 FILE a file in which the list of added hills is stored=HILLS BIASFACTORuse well tempered metadynamics and use this bias factor=10.0 TEMPthe system temperature - this is only needed if you are doing well-tempered metadynamics=300.0

PRINTPrint quantities to a file. More details STRIDE the frequency with which the quantities of interest should be output=250 ARGthe labels of the values that you would like to print to the file=phi1,phi2,phi3,metad.bias FILEthe name of the file on which to output these quantities=COLVAR

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