PLUMED-NEST

Project ID: plumID:21.021
Source: atlas_inputs/di_pept/plumed_biased.dat
Originally used with PLUMED version: 2.7-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
=kj/mol
t1: 
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 t1 calculates a scalar quantityt2: 
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 t2 calculates a scalar quantityat: 
ATLAS
This action is not part of PLUMED and was included by using a LOAD command More details
 ...
REFERENCE=cluster_plumed.dat PACE=500
ARG=t1,t2
SIGMA=0.10 BIASFACTOR=10 HEIGHT=2.0
GRID_MAX=5.0 GRID_BIN=500 TEMP=300 TRUNCATE_GRIDS
REGULARISE=1E-6
STATIC_WALL=0.0
ADAPTIVE_WALL=1.0
...


PRINT
Print quantities to a file. More details
 
ARG
the input for this action is the scalar output from one or more other actions
=t1,t2 
FILE
the name of the file on which to output these quantities
=colvar 
STRIDE
 the frequency with which the quantities of interest should be output
=500
PRINT
Print quantities to a file. More details
 
ARG
the input for this action is the scalar output from one or more other actions
=at,at_wtfact 
FILE
the name of the file on which to output these quantities
=at.gbias 
STRIDE
 the frequency with which the quantities of interest should be output
=500
PRINT
Print quantities to a file. More details
 
ARG
the input for this action is the scalar output from one or more other actions
=at_adaptive_wall 
FILE
the name of the file on which to output these quantities
=wall 
STRIDE
 the frequency with which the quantities of interest should be output
=500