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

thetaThe TORSION action with label theta calculates the following quantities:
 Quantity   
 Type   
 Description  
theta
scalar
the TORSION involving these atoms: TORSIONCalculate a torsional angle. More details ATOMSthe four atoms involved in the torsional angle=1,2,3,4
lambdaThe EXTRACV action with label lambda calculates the following quantities:
 Quantity   
 Type   
 Description  
lambda
scalar
the value of the CV that was passed from the MD code to PLUMED: EXTRACVAllow PLUMED to use collective variables computed in the MD engine. This action is a shortcut. More details NAMEname of the CV as computed by the MD engine=lambda
# PLUMED interprets the command:
# lambda: EXTRACV NAME=lambda
# as follows (Click the red comment above to revert to the short version of the input):
lambdaThe PUT action with label lambda calculates the following quantities:
 Quantity   
 Type   
 Description  
lambda
scalar
the data that was passed from the MD code: PUTPass data into PLUMED More details UNITthe unit of the quantity that is being passed to PLUMED through this value=number SHAPE the shape of the value that is being passed to PLUMED=0 MUTABLE can plumed change the value of the pointer that is passed from the MD code PERIODICif the value being passed to plumed is periodic then you should specify the periodicity of the function=NO
# --- End of included input --- 
METADUsed 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=metadThe METAD action with label metad calculates the following quantities:
 Quantity   
 Type   
 Description  
metad.bias
scalar
the instantaneous value of the bias potential    
FILE a file in which the list of added hills is stored=HILLS_1D
... METAD

PRINTPrint 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