PLUMED-NEST

Project ID: plumID:23.003
Source: Case_1/Test_1/1D_lambda_MetaD/rep_1/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

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: 
EXTRACV
Allow PLUMED to use collective variables computed in the MD engine. This action is a shortcut. More details
 
NAME
name 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: 
PUT
Pass data into PLUMED More details
 
UNIT
the 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
 
PERIODIC
if the value being passed to plumed is periodic then you should specify the periodicity of the function
=NO
lambda: 
PUT
Pass data into PLUMED More details
 
UNIT
the 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
 
PERIODIC
if the value being passed to plumed is periodic then you should specify the periodicity of the function
=NO
# --- End of included input ---   
METAD
Used to performed metadynamics on one or more collective variables. More details
 ...
ARG
the labels of the scalars on which the bias will act
=lambda
SIGMA
the widths of the Gaussian hills
=0.01     
HEIGHT
the heights of the Gaussian hills
=1.2388545199729883   
PACE
the frequency for hill addition
=10       
GRID_MIN
the lower bounds for the grid
=0    
GRID_MAX
the upper bounds for the grid
=5    
GRID_BIN
the number of bins for the grid
=5    
TEMP
the system temperature - this is only needed if you are doing well-tempered metadynamics
=298     
BIASFACTOR
use well tempered metadynamics and use this bias factor
=50   
LABEL
a 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_LAMBDA
... METAD

PRINT
Print quantities to a file. More details
 
STRIDE
 the frequency with which the quantities of interest should be output
=10 
ARG
the labels of the values that you would like to print to the file
=lambda,metad.bias 
FILE
the name of the file on which to output these quantities
=COLVAR