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: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe 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: TORSIONCalculate one or multiple torsional angles. More details ATOMSthe 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 atomsDRRUsed to performed extended-system adaptive biasing force (eABF) More details ...
LABELa label for the action so that its output can be referenced in the input to other actions=alad
ARGthe labels of the scalars on which the bias will act=phi,psi
FULLSAMPLES number of samples in a bin prior to application of the ABF=500
GRID_MINthe lower bounds for the grid (GRID_BIN or GRID_SPACING should be specified)=-pi,-pi
GRID_MAXthe upper bounds for the grid (GRID_BIN or GRID_SPACING should be specified)=pi,pi
GRID_BINthe 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
OUTPUTFREQwrite results to a file every N steps=50000
HISTORYFREQsave 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)PRINTPrint quantities to a file. More details STRIDE the frequency with which the quantities of interest should be output=10 ARGthe labels of the values that you would like to print to the file=phi,psi,alad.phi_fict,alad.psi_fict,alad.phi_biasforce,alad.psi_biasforce FILEthe name of the file on which to output these quantities=COLVAR