PLUMED-NEST

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

#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 

t1The TORSION action with label t1 calculates the following quantities:
 Quantity   
 Type   
 Description  
t1
scalar
the TORSION involving these atoms: TORSIONCalculate a torsional angle. More details ATOMSthe four atoms involved in the torsional angle=607,609,612,618
t2The TORSION action with label t2 calculates the following quantities:
 Quantity   
 Type   
 Description  
t2
scalar
the TORSION involving these atoms: TORSIONCalculate a torsional angle. More details ATOMSthe four atoms involved in the torsional angle=607,609,612,620
dyad_distThe DISTANCE action with label dyad_dist calculates the following quantities:
 Quantity   
 Type   
 Description  
dyad_dist
scalar
the DISTANCE between this pair of atoms: DISTANCECalculate the distance between a pair of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=616,2241
saltbrdg_distThe DISTANCE action with label saltbrdg_dist calculates the following quantities:
 Quantity   
 Type   
 Description  
saltbrdg_dist
scalar
the DISTANCE between this pair of atoms: DISTANCECalculate the distance between a pair of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=2554,2640

PRINTPrint quantities to a file. More details ARGthe 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 FILEthe name of the file on which to output these quantities=COLVAR_Tor