PLUMED-NEST

Project ID: plumID:24.020
Source: ala2/imetad/plumed_phi_50000.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

phiThe TORSION action with label phi calculates the following quantities:
 Quantity   
 Type   
 Description  
phi
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
psiThe TORSION action with label psi calculates the following quantities:
 Quantity   
 Type   
 Description  
psi
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

metadThe METAD action with label metad calculates the following quantities:
 Quantity   
 Type   
 Description  
metad.bias
scalar
the instantaneous value of the bias potential
metad.acc
scalar
the metadynamics acceleration factor: METADUsed to performed metadynamics on one or more collective variables. This action has hidden defaults. More details ARGthe labels of the scalars on which the bias will act=phi HEIGHTthe heights of the Gaussian hills=1.25 BIASFACTORuse well tempered metadynamics and use this bias factor=5 SIGMAthe widths of the Gaussian hills=0.25 PACEthe frequency for hill addition=50000 GRID_MINthe lower bounds for the grid=-pi GRID_MAXthe upper bounds for the grid=pi GRID_BINthe number of bins for the grid=650 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 ARGthe labels of the scalars on which the bias will act=phi HEIGHTthe heights of the Gaussian hills=1.25 BIASFACTORuse well tempered metadynamics and use this bias factor=5 SIGMAthe widths of the Gaussian hills=0.25 PACEthe frequency for hill addition=50000 GRID_MINthe lower bounds for the grid=-pi GRID_MAXthe upper bounds for the grid=pi GRID_BINthe number of bins for the grid=650 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

COMMITTORDoes a committor analysis. More details ...
   ARGthe labels of the values which is being used to define the committor surface=phi
   BASIN_UL1List of upper limits for basin #=1.5
   BASIN_LL1List of lower limits for basin #=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
...

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=phi,metad.bias,metad.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