PLUMED-NEST

Project ID: plumID:20.027
Source: MetaD_script.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

#RESTART
#PLUMED script to perform metadynamics for torsions of the CA-CB-CG-CD2 dihedral angle of His41 in SARS-CoV-1/CoV-2 MPro

t1The TORSION action with label t1 calculates the following quantities:
 Quantity   
 Type   
 Description  
t1
scalar
the TORSION involving these atoms: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=607,609,612,618

#Metadynamics setup - Gaussian of height 0.1 kJ/mol with adaptive bias width - geometric scheme
metadThe METAD action with label metad calculates the following quantities:
 Quantity   
 Type   
 Description  
metad.bias
scalar
the instantaneous value of the bias potential: METADUsed to performed metadynamics on one or more collective variables. More details ARGthe labels of the scalars on which the bias will act=t1 SIGMAthe widths of the Gaussian hills=0.05 HEIGHTthe heights of the Gaussian hills=0.01 ADAPTIVEuse a geometric (=GEOM) or diffusion (=DIFF) based hills width scheme=GEOM SIGMA_MINthe lower bounds for the sigmas (in CV units) when using adaptive hills=0.000000001 GRID_MINthe lower bounds for the grid=-pi GRID_MAXthe upper bounds for the grid=pi GRID_SPACINGthe approximate grid spacing (to be used as an alternative or together with GRID_BIN)=0.1 PACEthe frequency for hill addition=500 FILE a file in which the list of added hills is stored=HILLS_His41Tor

PRINTPrint quantities to a file. More details ARGthe labels of the values that you would like to print to the file=t1,metad.bias STRIDE the frequency with which the quantities of interest should be output=100 FILEthe name of the file on which to output these quantities=COLVAR_His14Tor