PLUMED-NEST

Project ID: plumID:19.021
Source: ./Trajectories/EDS-flattening-enm/us-flatten-dihed-mean/gatp-enm-12site_FEStart_eq175ns.flatten_us_k5000/gatp-enm-12site_FEStart_eq175ns.flatten_us_k5000.50ps.run.20000000.plumed.dat
Originally used with PLUMED version: 2.5b
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

#cleft_dist
DISTANCECalculate the distance/s between pairs of atoms. More details ATOMSthe pair of atom that we are calculating the distance between=2,4 LABELa label for the action so that its output can be referenced in the input to other actions=cleft_distThe DISTANCE action with label cleft_dist calculates the following quantities:
 Quantity   
 Type   
 Description  
cleft_dist
scalar
the DISTANCE between this pair of atoms
TORSIONCalculate one or multiple torsional angles. More details ATOMSthe four atoms involved in the torsional angle=2,1,3,4 LABELa label for the action so that its output can be referenced in the input to other actions=dihedralThe TORSION action with label dihedral calculates the following quantities:
 Quantity   
 Type   
 Description  
dihedral
scalar
the TORSION involving these atoms

dcnThe COMBINE action with label dcn calculates the following quantities:
 Quantity   
 Type   
 Description  
dcn
scalar
a linear compbination: COMBINECalculate a polynomial combination of a set of other variables. More details ARGthe values input to this function=dihedral POWERS the powers to which you are raising each of the arguments in your function=1 COEFFICIENTS the coefficients of the arguments in your function=-1 PERIODICif the output of your function is periodic then you should specify the periodicity of the function=NO

#bias mean 
usThe RESTRAINT action with label us calculates the following quantities:
 Quantity   
 Type   
 Description  
us.bias
scalar
the instantaneous value of the bias potential
us.force2
scalar
the instantaneous value of the squared force due to this bias potential: RESTRAINTAdds harmonic and/or linear restraints on one or more variables. This action has hidden defaults. More details ARGthe values the harmonic restraint acts upon=dcn ATthe position of the restraint=0.110262 KAPPA specifies that the restraint is harmonic and what the values of the force constants on each of the variables are=5000
us: RESTRAINTAdds harmonic and/or linear restraints on one or more variables. This action uses the defaults shown here. More details ARGthe values the harmonic restraint acts upon=dcn ATthe position of the restraint=0.110262 KAPPA specifies that the restraint is harmonic and what the values of the force constants on each of the variables are=5000  SLOPE specifies that the restraint is linear and what the values of the force constants on each of the variables are=0.0

#write every 100 ps
#
PRINTPrint quantities to a file. More details ARGthe labels of the values that you would like to print to the file=cleft_dist,dcn,us.bias,us.force2 FILEthe name of the file on which to output these quantities=gatp-enm-12site_FEStart_eq175ns.flatten_us_k5000.50ps.run.20000000.colvars.dat STRIDE the frequency with which the quantities of interest should be output=1000