Project ID: plumID:19.041
Source: DDD_SIO/plumed.dat
Originally used with PLUMED version: 2.4.0-dev
Stable: zipped raw stdout - zipped raw stderr - stderr
Master: zipped raw stdout - zipped raw stderr - stderr
#RESTARTENERGYCalculate the total potential energy of the simulation box. More detailsLABEL=energya label for the action so that its output can be referenced in the input to other actionsCOMCalculate the center of mass for a group of atoms. More detailsATOMS=1-48the list of atoms which are involved the virtual atom's definitionLABEL=ca label for the action so that its output can be referenced in the input to other actionsDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=1893,cthe pair of atom that we are calculating the distance betweenLABEL=da label for the action so that its output can be referenced in the input to other actionsCOMPONENTScalculate the x, y and z components of the distance separately and store them as labelNOPBCignore the periodic boundary conditions when calculating distancesUPPER_WALLSDefines a wall for the value of one or more collective variables, More detailsARG=d.zthe arguments on which the bias is actingAT=1.8the positions of the wallKAPPA=1000000the force constant for the wallLABEL=uwalla label for the action so that its output can be referenced in the input to other actionsMETAD...Used to performed metadynamics on one or more collective variables. More detailsARG=d.zthe labels of the scalars on which the bias will actSIGMA=0.021the widths of the Gaussian hillsFILE=HILLS_MTDa file in which the list of added hills is storedHEIGHT=2.0the heights of the Gaussian hillsPACE=1000the frequency for hill additionBIASFACTOR=12use well tempered metadynamics and use this bias factorTEMP=300.0the system temperature - this is only needed if you are doing well-tempered metadynamicsLABEL=cva label for the action so that its output can be referenced in the input to other actionsGRID_MIN=-2the lower bounds for the gridGRID_MAX=2the upper bounds for the gridWALKERS_MPI... METADSwitch on MPI version of multiple walkers - not compatible with WALKERS_* options other than WALKERS_DIRPrint quantities to a file. More detailsARGthe labels of the values that you would like to print to the fileSTRIDE=250the frequency with which the quantities of interest should be outputFILE=COLVARthe name of the file on which to output these quantities