PLUMED-NEST

Project ID: plumID:24.020
Source: ala3/imetad/plumed_psi_200.dat
Originally used with PLUMED version: 2.8.1
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. 

phi-1The TORSION action with label phi-1 calculates the following quantities:
 Quantity   
 Type   
 Description  
phi-1
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     
psi-1The TORSION action with label psi-1 calculates the following quantities:
 Quantity   
 Type   
 Description  
psi-1
scalar
the TORSION involving these atoms:   TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=7,9,15,17    
phi-2The TORSION action with label phi-2 calculates the following quantities:
 Quantity   
 Type   
 Description  
phi-2
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  
psi-2The TORSION action with label psi-2 calculates the following quantities:
 Quantity   
 Type   
 Description  
psi-2
scalar
the TORSION involving these atoms:   TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=17,19,25,27  
phi-3The TORSION action with label phi-3 calculates the following quantities:
 Quantity   
 Type   
 Description  
phi-3
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  
psi-3The TORSION action with label psi-3 calculates the following quantities:
 Quantity   
 Type   
 Description  
psi-3
scalar
the TORSION involving these atoms:   TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=27,29,35,37  

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=mtdThe METAD action with label mtd calculates the following quantities:
 Quantity   
 Type   
 Description  
mtd.bias
scalar
the instantaneous value of the bias potential
mtd.acc
scalar
the metadynamics acceleration factor

  ARGthe labels of the scalars on which the bias will act=psi-1,psi-2,psi-3
  PACEthe frequency for hill addition=200
  SIGMAthe widths of the Gaussian hills=0.2,0.2,0.2
  HEIGHTthe heights of the Gaussian hills=1.65

  BIASFACTORuse well tempered metadynamics and use this bias factor=5
  TEMPthe system temperature - this is only needed if you are doing well-tempered metadynamics=400
  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=500,500,500
  # CALC_RCT
  # RCT_USTRIDE=50
  ACCELERATION Set to TRUE if you want to compute the metadynamics acceleration factor
... 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=mtd

  ARGthe labels of the scalars on which the bias will act=psi-1,psi-2,psi-3
  PACEthe frequency for hill addition=200
  SIGMAthe widths of the Gaussian hills=0.2,0.2,0.2
  HEIGHTthe heights of the Gaussian hills=1.65

  BIASFACTORuse well tempered metadynamics and use this bias factor=5
  TEMPthe system temperature - this is only needed if you are doing well-tempered metadynamics=400
  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=500,500,500
  # CALC_RCT
  # RCT_USTRIDE=50
  ACCELERATION Set to TRUE if you want to compute the metadynamics acceleration factor
 FILE a file in which the list of added hills is stored=HILLS
... METAD

COMMITTORDoes a committor analysis. More details ...
  ARGthe labels of the values which is being used to define the committor surface=phi-1,phi-2,phi-3
  BASIN_UL1List of upper limits for basin #=-0.2pi,0.4pi,1.5
  BASIN_LL1List of lower limits for basin #=-0.6pi,0.2pi,0.5
  STRIDE the frequency with which the CVs are analyzed=500
  FILEthe name of the file on which to output the reached basin=PASS
... COMMITTOR

The COMMITTOR action with label  calculates somethingPRINTPrint quantities to a file. More details ...
  ARGthe labels of the values that you would like to print to the file=mtd.bias,mtd.acc
  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
... PRINT