Project ID: plumID:19.062
Source: PT-WTE/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=250the 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=HILLS ... METADa file in which the list of added hills is stored
#make STRIDE = to your exchange attempt frequency!!!Print quantities to a file. More detailsFILE=COLVARthe name of the file on which to output these quantitiesARG=en,rgthe 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