PLUMED-NEST

Project ID: plumID:26.000
Source: fragmentACTR/plumed_prod.dat
Originally used with PLUMED version: 2.10
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

RESTARTActivate restart. More details

The RESTART action with label  calculates somethingene: ENERGYCalculate the total potential energy of the simulation box. More details
The ENERGY action with label ene calculates somethingecv: ECV_MULTITHERMALExpand a simulation to sample multiple temperatures simultaneously. More details ARGthe label of the internal energy of the system=ene TEMP_MINthe minimum of the temperature range=290 TEMP_MAXthe maximum of the temperature range=450 TEMP_STEPSthe number of steps in temperature=70
The ECV_MULTITHERMAL action with label ecv calculates the following quantities:
 Quantity   
 Description  
ecv..#!custom
the names of the output components for this action depend on the actions input file see the example inputs below for detailsopes: OPES_EXPANDEDOn-the-fly probability enhanced sampling with expanded ensembles for the target distribution. More details ARGthe label of the ECVs that define the expansion=ecv.ene PACEhow often the bias is updated=-1 STATE_RFILEread from this file the Delta F estimates and all the info needed to RESTART the simulation=../STATE.production RESTARTallows per-action setting of restart (YES/NO/AUTO)=YES

The OPES_EXPANDED action with label opes calculates the following quantities:
 Quantity   
 Description  
opes.bias
the instantaneous value of the bias potentialPRINTPrint quantities to a file. More details FILEthe name of the file on which to output these quantities=COLVAR STRIDE the frequency with which the quantities of interest should be output=1000 FMT the format that should be used to output real numbers=%.10f ARGthe labels of the values that you would like to print to the file=ene,opes.*