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

Click on the labels of the actions for more information on what each action computes
tested onv2.10
tested onmaster
#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:
TORSION
Calculate a torsional angle. More details
ATOMS
the four atoms involved in the torsional angle
=607,609,612,618 t2:
TORSION
Calculate a torsional angle. More details
ATOMS
the four atoms involved in the torsional angle
=607,609,612,620 dyad_dist:
DISTANCE
Calculate the distance between a pair of atoms. More details
ATOMS
the pair of atom that we are calculating the distance between
=616,2241 saltbrdg_dist:
DISTANCE
Calculate the distance between a pair of atoms. More details
ATOMS
the pair of atom that we are calculating the distance between
=2554,2640
PRINT
Print quantities to a file. More details
ARG
the labels of the values that you would like to print to the file
=t1,t2,dyad_dist,saltbrdg_dist
STRIDE
the frequency with which the quantities of interest should be output
=1
FILE
the name of the file on which to output these quantities
=COLVAR_Tor