PLUMED-NEST

Project ID: plumID:24.002
Source: MTD_ligand_design/MeDMDBMA/plumed.dat
Originally used with PLUMED version: 2.9
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

UNITSThis command sets the internal units for the code. More details LENGTHthe units of lengths=A ENERGYthe units of energy=kcal/mol TIMEthe units of time=fs
The UNITS action with label  calculates somethingphiThe 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=1,6,5,7 
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=6,5,7,2 
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=phi,psi SIGMAthe widths of the Gaussian hills=0.1,0.1 HEIGHTthe heights of the Gaussian hills=0.12 PACEthe frequency for hill addition=1000 
   GRID_MINthe lower bounds for the grid=-pi,-pi
   GRID_MAXthe upper bounds for the grid=pi,pi
   GRID_BINthe number of bins for the grid=360,360
   FILE a file in which the list of added hills is stored=HILLS
... 

PRINTPrint quantities to a file. More details ARGthe labels of the values that you would like to print to the file=phi,psi,metad.bias STRIDE the frequency with which the quantities of interest should be output=200 FILEthe name of the file on which to output these quantities=COLVAR