PLUMED-NEST

Project ID: plumID:24.009
Source: adp_metad_sims/metad_bf_10_run-3/plumed_reweight.dat
Originally used with PLUMED version: 2.8-mod
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

UNITS
This command sets the internal units for the code. More details
 
ENERGY
the units of energy
=kcal/mol 
LENGTH
the units of lengths
=A 
TIME
the units of time
=ps

# set up two variables for Phi and Psi dihedral angles 
The UNITS action with label  calculates somethingphi: 
TORSION
Calculate a torsional angle. More details
 
ATOMS
the four atoms involved in the torsional angle
=5,7,9,15
The TORSION action with label phi calculates the following quantities:
 Quantity   
 Description  
phi.value
the TORSION involving these atomspsi: 
TORSION
Calculate a torsional angle. More details
 
ATOMS
the four atoms involved in the torsional angle
=7,9,15,17

The TORSION action with label psi calculates the following quantities:
 Quantity   
 Description  
psi.value
the TORSION involving these atomsmetad: 
METAD
Used to performed metadynamics on one or more collective variables. More details
 
ARG
the input for this action is the scalar output from one or more other actions
=phi,psi 
PACE
the frequency for hill addition
=1000000000 
HEIGHT
the heights of the Gaussian hills
=0.0 
SIGMA
the widths of the Gaussian hills
=0.3,0.3 
FILE
 a file in which the list of added hills is stored
=hills_copy.dat 
GRID_MIN
the lower bounds for the grid
=-pi,-pi 
GRID_MAX
the upper bounds for the grid
=pi,pi 
CALC_RCT
 calculate the c(t) reweighting factor and use that to obtain the normalized bias [rbias=bias-rct]
 
BIASFACTOR
use well tempered metadynamics and use this bias factor
=10 
RESTART
allows per-action setting of restart (YES/NO/AUTO)
=YES

The METAD action with label metad calculates the following quantities:
 Quantity   
 Description  
metad.bias
the instantaneous value of the bias potential
metad.rbias
the instantaneous value of the bias normalized using the c(t) reweighting factor [rbias=bias-rct]
metad.rct
the reweighting factor c(t)
PRINT
Print quantities to a file. More details
 
ARG
the input for this action is the scalar output from one or more other actions
=phi,psi,metad.bias 
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_reweight