PLUMED-NEST

Project ID: plumID:20.024
Source: Alanine-dipeptide/plumed.dat
Originally used with PLUMED version: 2.7
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

# vim:ft=plumed
Enables syntax highlighting for PLUMED files in vim. See here for more details. 
LOAD
Loads a library, possibly defining new actions. More details
 
FILE
file to be loaded
=../GAMBES.cpp

# Descriptors
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

# Bias
The TORSION action with label psi calculates a scalar quantity
GAMBES
This action is not part of PLUMED and was included by using a LOAD command More details
 ...
  ARG=phi,psi
  NSTATES=2
  FILENAME=state
  PACE=500
  LABEL=ext
  BIAS_CUTOFF
  CUTOFF=30
  LAMBDA=1
... GAMBES



PRINT
Print quantities to a file. More details
 
ARG
the input for this action is the scalar output from one or more other actions
 
STRIDE
 the frequency with which the quantities of interest should be output
=100 
FILE
the name of the file on which to output these quantities
=COLVAR 
FMT
the format that should be used to output real numbers
=%.9f