Project ID: plumID:20.027
Source: MetaD_analysis.dat
Originally used with PLUMED version: 2.5
Stable: zipped raw stdout - zipped raw stderr - stderr
Master: zipped raw stdout - zipped raw stderr - stderr
#PLUMED script to output the C-CA-CB-CG and CA-CB-CG-CD2 dihedral angles of His41 in SARS-CoV1/CoV2 Mpro #Also outputs the His41-Nepsilon to Cys145-Sgamma atomic distance as dyad_dist and the His41-NHdelta to Glu166 carboxyl salt bridge interaction distance
t1 :TORSIONCalculate a torsional angle. More detailsATOMS=607,609,612,618 t2 :the four atoms involved in the torsional angleTORSIONCalculate a torsional angle. More detailsATOMS=607,609,612,620 dyad_dist :the four atoms involved in the torsional angleDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=616,2241 saltbrdg_dist :the pair of atom that we are calculating the distance betweenDISTANCECalculate the distance between a pair of atoms. More detailsATOMS=2554,2640the pair of atom that we are calculating the distance betweenPrint quantities to a file. More detailsARG=t1,t2,dyad_dist,saltbrdg_distthe labels of the values that you would like to print to the fileSTRIDE=1the frequency with which the quantities of interest should be outputFILE=COLVAR_Torthe name of the file on which to output these quantities