Project ID: plumID:19.040
Source: comet/metad_3d/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
phi1 :TORSIONCalculate a torsional angle. More detailsATOMS=5,7,9,15 phi2 :the four atoms involved in the torsional angleTORSIONCalculate a torsional angle. More detailsATOMS=15,17,19,25 phi3 :the four atoms involved in the torsional angleTORSIONCalculate a torsional angle. More detailsATOMS=25,27,29,35the four atoms involved in the torsional angle
#cosphi1: MATHEVAL ARG=phi1 FUNC=0.5+cos(x-0.75) PERIODIC=NO #cosphi2: MATHEVAL ARG=phi2 FUNC=0.5+cos(x-0.75) PERIODIC=NO #cosphi3: MATHEVAL ARG=phi3 FUNC=0.5+cos(x-0.75) PERIODIC=NO
metad :METADUsed to performed metadynamics on one or more collective variables. More detailsARG=phi1,phi2,phi3the labels of the scalars on which the bias will actPACE=2000the frequency for hill additionHEIGHT=3the heights of the Gaussian hillsSIGMA=0.1,0.1,0.1the widths of the Gaussian hillsFILE=HILLSa file in which the list of added hills is storedBIASFACTOR=10.0use well tempered metadynamics and use this bias factorTEMP=300.0the system temperature - this is only needed if you are doing well-tempered metadynamicsPrint quantities to a file. More detailsSTRIDE=250the frequency with which the quantities of interest should be outputARG=phi1,phi2,phi3,metad.biasthe labels of the values that you would like to print to the fileFILE=COLVARthe name of the file on which to output these quantitiesENDPLUMEDTerminate plumed input. More details