PLUMED-NEST

Project ID: plumID:19.022
Source: plumed.dat
Originally used with PLUMED version: 2.4
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

phi: 
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 a scalar quantitypsi: 
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 a scalar quantity
DRR
Used to performed extended-system adaptive biasing force(eABF) More details
 ...
LABEL
a label for the action so that its output can be referenced in the input to other actions
=alad
ARG
the input for this action is the scalar output from one or more other actions
=phi,psi
FULLSAMPLES
 number of samples in a bin prior to application of the ABF
=500
GRID_MIN
the lower bounds for the grid (GRID_BIN or GRID_SPACING should be specified)
=-pi,-pi
GRID_MAX
the upper bounds for the grid (GRID_BIN or GRID_SPACING should be specified)
=pi,pi
GRID_BIN
the number of bins for the grid
=180,180
FRICTION
 add a friction to the variable, similar to extended Langevin Damping in Colvars
=2.0,2.0
TAU
 specifies relaxation time on each of variables are, similar to extended Time Constant in Colvars
=0.2,0.2
OUTPUTFREQ
write results to a file every N steps
=50000
HISTORYFREQ
save history to a file every N steps
=500000
... DRR

The DRR action with label alad calculates the following quantities:
 Quantity   
 Description  
alad.bias
the instantaneous value of the bias potential
alad._fict
one or multiple instances of this quantity can be referenced elsewhere in the input file
alad._vfict
one or multiple instances of this quantity can be referenced elsewhere in the input file
alad._biasforce
The bias force from eABF/DRR of the fictitious particle
alad._springforce
Spring force between real CVs and extended CVs
alad._fictNoPBC
the positions of fictitious particles (without PBC)
PRINT
Print quantities to a file. More details
 
STRIDE
 the frequency with which the quantities of interest should be output
=10 
ARG
the input for this action is the scalar output from one or more other actions
=phi,psi,alad.phi_fict,alad.psi_fict,alad.phi_biasforce,alad.psi_biasforce 
FILE
the name of the file on which to output these quantities
=COLVAR