Project ID: plumID:19.053
Source: plumed.dat
Originally used with PLUMED version: not specified
Stable: raw zipped stdout - stderr
Master: raw zipped stdout - stderr

UNITS NATURAL

# These two commands calculate one symmetry function for each atom.  These 
# symmetry functions tell us whether the environment around each atom resembles 
# the environment in the solid or the environment in the liquid.
fcc: FCCUBIC SPECIES=1-20736 SWITCH={CUBIC D_0=1.2 D_MAX=1.5} ALPHA=27 LOWMEM 
smapfcc: MTRANSFORM_MORE DATA=fcc SWITCH={SMAP R_0=0.5 A=8 B=8} LOWMEM
# This calculates the position of the center of the solid region of the simulation box.  What we are computing here a weighted average position 
# the weights are the order parameters computed using the two commands above.
center: CENTER_OF_MULTICOLVAR DATA=smapfcc
# This calculates the phase field that tells us whether the structure in each part of the simulation box is solid-like or liquid like.
dens: MULTICOLVARDENS DATA=smapfcc ORIGIN=center DIR=xyz NBINS=50,80,80 BANDWIDTH=1.0,1.0,1.0 XREDUCED XLOWER=0.0 XUPPER=20.0 STRIDE=1 CLEAR=1
# This finds the instantaneous location of the interface between the solid and liquid phases
contour: FIND_CONTOUR_SURFACE GRID=dens CONTOUR=0.5 SEARCHDIR=x STRIDE=1 CLEAR=1
DUMPGRID GRID=contour FILE=contour.dat
# This does the fourier transform of the location of the interface.  We can extract the interfacial stiffness from the average of this fourier transform
ft: FOURIER_TRANSFORM GRID=contour STRIDE=10 FT_TYPE=norm FOURIER_PARAMETERS=-1,1
DUMPGRID GRID=ft FILE=fourier.dat STRIDE=10