PLUMED-NEST-TEST-SITE

Project ID: plumID:24.013
Source: plumed_Argon_forward.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

#DEBUG
RESTARTActivate restart. More details
The RESTART action with label  calculates somethingENERGYCalculate the total potential energy of the simulation box. More details LABELa label for the action so that its output can be referenced in the input to other actions=ene

The ENERGY action with label ene calculates somethingCOORDINATIONNUMBERCalculate the coordination numbers of atoms so that you can then calculate functions of the distribution of More details LABELa label for the action so that its output can be referenced in the input to other actions=coord SPECIESthe list of atoms for which the symmetry function is being calculated and the atoms that can be in the environments=1-512 SWITCHthe switching function that it used in the construction of the contact matrix. Options for this keyword are explained in the documentation for LESS_THAN.={RATIONAL R_0=0.5 D_MAX=0.55} MORE_THANcalculate the number of variables that are more than a certain target value. Options for this keyword are explained in the documentation for MORE_THAN.
RATIONAL R_0The r_0 parameter of the switching function=5.0 D_MAX=10.0} TOL=0.001 

The COORDINATIONNUMBER action with label coord calculates the following quantities:
 Quantity   
 Description  
coord.morethan
the number of colvars that have a value more than a threshold
coord.value
the coordination numbers of the specified atomsMETADUsed to performed metadynamics on one or more collective variables. More details ARGthe labels of the scalars on which the bias will act=coord.morethan SIGMAthe widths of the Gaussian hills=0.25 HEIGHTthe heights of the Gaussian hills=0.005 PACEthe frequency for hill addition=5000 LABELa label for the action so that its output can be referenced in the input to other actions=meta TEMPthe system temperature - this is only needed if you are doing well-tempered metadynamics=72.017 BIASFACTORuse well tempered metadynamics and use this bias factor
5 

The METAD action with label meta calculates the following quantities:
 Quantity   
 Description  
meta.bias
the instantaneous value of the bias potentialCOMMITTORDoes a committor analysis. More details ...
  ARGthe labels of the values which is being used to define the committor surface=coord.morethan
  STRIDE the frequency with which the CVs are analyzed=10
  BASIN_A_LOWER=200 
  BASIN_A_UPPER=512 
  BASIN_B_LOWER=140
  BASIN_B_UPPER=512
... COMMITTOR


PRINTPrint quantities to a file. More details ...
 ARGthe labels of the values that you would like to print to the file=coord.morethan,ene,meta.bias
 STRIDE the frequency with which the quantities of interest should be output=100
 FILEthe name of the file on which to output these quantities=COLVAR.data
... PRINT