Project ID: plumID:21.002
Source: CoexistenceSimulations/CoexistenceNNP/IceIh/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 onv2.9
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. 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
=0.052
 
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
=env1h.pdb
 
REFERENCE_2
PDB files with relative distances from central atom
=env2h.pdb
 
REFERENCE_3
PDB files with relative distances from central atom
=env3h.pdb
 
REFERENCE_4
PDB files with relative distances from central atom
=env4h.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 input for this action is the scalar output from one or more other actions
 
FILE
the name of the file on which to output these quantities
=COLVAR