Project ID: plumID:21.002
Source: CoexistenceSimulations/CoexistenceNNP/IceIc/Analyze/plumed.dat
Originally used with PLUMED version: 2.8
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
tested onv2.10
tested onmaster
#SETTINGS NREPLICAS=2
# vim:ft=plumed
Enables syntax highlighting for PLUMED files in vim. See here for more details.

ENVIRONMENTSIMILARITY
Measure how similar the environment around atoms is to that found in some reference crystal structure. This action is a shortcut and it has hidden defaults. More details
...
SPECIES
this keyword is used for colvars such as coordination number
=1-1728:3
SIGMA
the width to use for the gaussian kernels
=0.05
CRYSTAL_STRUCTURE
Targeted crystal structure
=CUSTOM
LABEL
a label for the action so that its output can be referenced in the input to other actions
=refcv
REFERENCE_1
PDB files with relative distances from central atom
=env1c.pdb
REFERENCE_2
PDB files with relative distances from central atom
=env2c.pdb
MORE_THAN
calculate the number of variables that are more than a certain target value
={RATIONAL R_0=0.5 NN=8 MM=16}
MEAN
calculate the mean of all the quantities
... ENVIRONMENTSIMILARITY

energy:
ENERGY
Calculate the total potential energy of the simulation box. More details
vol:
VOLUME
Calculate the volume of the simulation box. More details

PRINT
Print quantities to a file. More details
STRIDE
the frequency with which the quantities of interest should be output
=500
ARG
the labels of the values that you would like to print to the file
FILE
the name of the file on which to output these quantities
=COLVAR