PLUMED-NEST

Project ID: plumID:19.016
Source: 2.conformers_solidbulk/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

t0The TORSION action with label t0 calculates the following quantities:
 Quantity   
 Type   
 Description  
t0
scalar
the TORSION involving these atoms: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=393,394,395,396
t1The TORSION action with label t1 calculates the following quantities:
 Quantity   
 Type   
 Description  
t1
scalar
the TORSION involving these atoms: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=397,393,394,395
t2The TORSION action with label t2 calculates the following quantities:
 Quantity   
 Type   
 Description  
t2
scalar
the TORSION involving these atoms: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=394,395,396,399

METADUsed to performed metadynamics on one or more collective variables. This action has hidden defaults. 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
 ARGthe labels of the scalars on which the bias will act=t0,t1,t2 SIGMAthe widths of the Gaussian hills=0.20,0.20,0.20 HEIGHTthe heights of the Gaussian hills=1.20 BIASFACTORuse well tempered metadynamics and use this bias factor=5 TEMPthe system temperature - this is only needed if you are doing well-tempered metadynamics=300.0 PACEthe frequency for hill addition=500
 GRID_MINthe lower bounds for the grid=-pi,-pi,-pi GRID_MAXthe upper bounds for the grid=pi,pi,pi GRID_BINthe number of bins for the grid=150,150,150
... METAD
METADUsed to performed metadynamics on one or more collective variables. This action uses the defaults shown here. More details ...
 LABELa label for the action so that its output can be referenced in the input to other actions=metad
 ARGthe labels of the scalars on which the bias will act=t0,t1,t2 SIGMAthe widths of the Gaussian hills=0.20,0.20,0.20 HEIGHTthe heights of the Gaussian hills=1.20 BIASFACTORuse well tempered metadynamics and use this bias factor=5 TEMPthe system temperature - this is only needed if you are doing well-tempered metadynamics=300.0 PACEthe frequency for hill addition=500
 GRID_MINthe lower bounds for the grid=-pi,-pi,-pi GRID_MAXthe upper bounds for the grid=pi,pi,pi GRID_BINthe number of bins for the grid=150,150,150
 FILE a file in which the list of added hills is stored=HILLS
... METAD

PRINTPrint quantities to a file. More details ARGthe labels of the values that you would like to print to the file=t0,t1,t2,metad.bias STRIDE the frequency with which the quantities of interest should be output=100 FILEthe name of the file on which to output these quantities=COLVAR.data

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