Project ID: plumID:21.036
Source: DHH1N_sampling/PTMetaD-WTE/plumed_PE_PTMetaD-WTE.dat
Originally used with PLUMED version: 2.5.2
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
 |
 |
#RESTART MOLINFOThis command is used to provide information on the molecules that are present in your system. More details STRUCTUREa file in pdb format containing a reference structure=Protein.pdb MOLTYPE what kind of molecule is contained in the pdb file - usually not needed since protein/RNA/DNA are compatible=protein WHOLEMOLECULESThis action is used to rebuild molecules that can become split by the periodic boundary conditions. More details ENTITY0the atoms that make up a molecule that you wish to align=1-709 ene: ENERGYCalculate the total potential energy of the simulation box. More details ened: METADUsed to performed metadynamics on one or more collective variables. More details ARGthe labels of the scalars on which the bias will act=ene PACEthe frequency for hill addition=500 HEIGHTthe heights of the Gaussian hills=1.2 SIGMAthe widths of the Gaussian hills=2000.0 TEMPthe system temperature - this is only needed if you are doing well-tempered metadynamics=300 BIASFACTORuse well tempered metadynamics and use this bias factor=12 FILE a file in which the list of added hills is stored=HILLS PRINTPrint quantities to a file. More details STRIDE the frequency with which the quantities of interest should be output=5000 ARGthe labels of the values that you would like to print to the file=ene,ened.bias FILEthe name of the file on which to output these quantities=COLVAR_ENE