PLUMED-NEST

Project ID: plumID:23.003
Source: Case_2/Test_1/1D_lambda_MetaD/rep_1/State_A/plumed.dat
Originally used with PLUMED version: 2.8
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

theta: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=1,2,3,4
The TORSION action with label theta calculates the following quantities:
 Quantity   
 Description  
theta.value
the TORSION involving these atomslambda: EXTRACVAllow PLUMED to use collective variables computed in the MD engine. More details NAMEname of the CV as computed by the MD engine=lambda

The EXTRACV action with label lambda calculates the following quantities:
 Quantity   
 Description  
lambda.value
the value of the CV that was passed from the MD code to PLUMEDMETADUsed to performed metadynamics on one or more collective variables. More details ...
ARGthe labels of the scalars on which the bias will act=lambda 
SIGMAthe widths of the Gaussian hills=0.01     
HEIGHTthe heights of the Gaussian hills=2.478956208925815   
PACEthe frequency for hill addition=500       
GRID_MINthe lower bounds for the grid=0   
GRID_MAXthe upper bounds for the grid=19   
GRID_BINthe number of bins for the grid=19
TEMPthe system temperature - this is only needed if you are doing well-tempered metadynamics=298
BIASFACTORuse well tempered metadynamics and use this bias factor=60
LABELa label for the action so that its output can be referenced in the input to other actions=metad    
FILE a file in which the list of added hills is stored=HILLS_1D
... METAD

The METAD action with label metad calculates the following quantities:
 Quantity   
 Description  
metad.bias
the instantaneous value of the bias potentialPRINTPrint quantities to a file. More details STRIDE the frequency with which the quantities of interest should be output=10 ARGthe labels of the values that you would like to print to the file=* FILEthe name of the file on which to output these quantities=COLVAR