PLUMED-NEST

Project ID: plumID:24.009
Source: adp_metad_sims/metad_bf_10_run-3/plumed_reweight.dat
Originally used with PLUMED version: 2.8-mod
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 ENERGYthe units of energy=kcal/mol LENGTHthe units of lengths=A TIMEthe units of time=ps

# set up two variables for Phi and Psi dihedral angles 
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=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.rbias
scalar
the instantaneous value of the bias normalized using the c(t) reweighting factor [rbias=bias-rct].This component can be used to obtain a reweighted histogram.
metad.rct
scalar
the reweighting factor c(t).: 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 PACEthe frequency for hill addition=1000000000 HEIGHTthe heights of the Gaussian hills=0.0 SIGMAthe widths of the Gaussian hills=0.3,0.3 FILE a file in which the list of added hills is stored=hills_copy.dat GRID_MINthe lower bounds for the grid=-pi,-pi GRID_MAXthe upper bounds for the grid=pi,pi CALC_RCT calculate the c(t) reweighting factor and use that to obtain the normalized bias [rbias=bias-rct] BIASFACTORuse well tempered metadynamics and use this bias factor=10 RESTARTallows per-action setting of restart (YES/NO/AUTO)=YES

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=1 FILEthe name of the file on which to output these quantities=colvar_reweight