Project ID: plumID:19.062
Source: PTMetaD/plumed.dat
Originally used with PLUMED version: 2.3
Stable: zipped raw stdout - zipped raw stderr - stderr
Master: zipped raw stdout - zipped raw stderr - stderr
#RESTART en:ENERGYCalculate the total potential energy of the simulation box. More detailsWHOLEMOLECULESThis action is used to rebuild molecules that can become split by the periodic boundary conditions. More detailsENTITY0=1-558the atoms that make up a molecule that you wish to alignGYRATIONCalculate the radius of gyration, or other properties related to it. More detailsTYPE=RADIUSThe type of calculation relative to the Gyration Tensor you want to performATOMS=5,20,42,57,79,94,116,131,153,168,190,205,227,242,264,279,301,316,338,353,375,390,412,427,449,464,486,501,523,538the group of atoms that you are calculating the Gyration Tensor forLABEL=rga 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=enthe input for this action is the scalar output from one or more other actionsPACE=250000the frequency for hill additionBIASFACTOR=30.0use well tempered metadynamics and use this bias factorHEIGHT=4.18the heights of the Gaussian hillsSIGMA=250the widths of the Gaussian hillsGRID_MIN=-300000.000000the lower bounds for the gridGRID_MAX=-200000.000000the upper bounds for the gridFILE=HILLSa file in which the list of added hills is storedLABEL=enbias ... METADa 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=rgthe input for this action is the scalar output from one or more other actionsPACE=250the frequency for hill additionBIASFACTOR=15.0use well tempered metadynamics and use this bias factorHEIGHT=2.0the heights of the Gaussian hillsTEMP=300the system temperature - this is only needed if you are doing well-tempered metadynamicsSIGMA=0.005the widths of the Gaussian hillsGRID_MIN=0.00the lower bounds for the gridGRID_MAX=5.0 #REWEIGHTING_NGRID=5001 #REWEIGHTING_NHILLS=10the upper bounds for the gridFILE=HILLS_MTDa file in which the list of added hills is storedLABEL=cvbias ... METADa label for the action so that its output can be referenced in the input to other actions
#make STRIDE = to your exchange attempt frequency!!!Print quantities to a file. More detailsFILE=COLVARthe name of the file on which to output these quantitiesARGthe input for this action is the scalar output from one or more other actionsSTRIDE=250the frequency with which the quantities of interest should be output