Project ID: plumID:23.007
Source: plumed-nest/nrpe3/plumed.dat
Originally used with PLUMED version: 2.4.2
Stable: zipped raw stdout - zipped raw stderr - stderr
Master: zipped raw stdout - zipped raw stderr - stderr
#! vim:ft=plumed #RESTARTWHOLEMOLECULESThis action is used to rebuild molecules that can become split by the periodic boundary conditions. More detailsENTITY0=1-73the atoms that make up a molecule that you wish to alignINCLUDEIncludes an external input file, similar to #include in C preprocessor. More details. Show included fileFILE=cn.datfile to be includedINCLUDEIncludes an external input file, similar to #include in C preprocessor. More details. Show included fileFILE=cv.datfile to be includedINCLUDEIncludes an external input file, similar to #include in C preprocessor. More details. Show included fileFILE=imp.datfile to be included
# rg rg:GYRATIONCalculate 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=1,3,4,29,31,32,52,54the group of atoms that you are calculating the Gyration Tensor for
# prevent r->ss transitionRESTRAINTAdds harmonic and/or linear restraints on one or more variables. More detailsARG=imp0,imp1,imp2the arguments on which the bias is actingAT=-0.7,-0.7,-0.7the position of the restraintKAPPA=150,150,150specifies that the restraint is harmonic and what the values of the force constants on each of the variables areLABEL=restrainta label for the action so that its output can be referenced in the input to other actionsPBMETAD...Used to performed Parallel Bias metadynamics. More detailsARG=c,c1,c2,c3,rg,omega0,omega1,phi0,phi1,psi0,psi1,psi2,chi0,chi1,chi2the input for this action is the scalar output from one or more other actionsSIGMA=0.5,0.5,0.5,0.5,0.1,0.35,0.35,0.35,0.35,0.35,0.35,0.35,0.35,0.35,0.35the widths of the Gaussian hillsHEIGHT=2.5 #kj/molthe height of the Gaussian hills, one for all biasesPACE=500the frequency for hill addition, one for all biasesBIASFACTOR=50use well tempered metadynamics with this bias factor, one for all biasesGRID_MIN=-1,-1,-1,-1,-1,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pi,-pithe lower bounds for the gridGRID_MAX=20,20,20,20,20,pi,pi,pi,pi,pi,pi,pi,pi,pi,pithe upper bounds for the gridLABEL=pba label for the action so that its output can be referenced in the input to other actionsFILE=HILLS_c,HILLS_c1,HILLS_c2,HILLS_c3,HILLS_rg,HILLS_omega0,HILLS_omega1,HILLS_phi0,HILLS_phi1,HILLS_psi0,HILLS_psi1,HILLS_psi2,HILLS_chi0,HILLS_chi1,HILLS_chi2 ... PBMETADfiles in which the lists of added hills are stored, default names are assigned using arguments if FILE is not foundPrint quantities to a file. More detailsARGthe input for this action is the scalar output from one or more other actionsSTRIDE=500the frequency with which the quantities of interest should be outputFILE=COLVARthe name of the file on which to output these quantities