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sjplimp 2015-07-28 15:21:59 +00:00
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potentials/README
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@ -36,26 +36,27 @@ new log file and see that the potential file changed, which could
affect your simulation results.
A small amount of metadata is included in the first line of each file
in order to track the provenance of each file. The metadata is indicated
by a keyword followed by white space, followed by the metadata,
followed by whitespace. The metadata is intended to be straightforward and
human-readable, while still conforming to a standard format.
in order to track the provenance of each file. The metadata is
indicated by a keyword followed by white space, followed by the
metadata, followed by whitespace. The metadata is intended to be
straightforward and human-readable, while still conforming to a
standard format.
DATE: Format is "yyyy-mm-dd". This indicates the date of a
significant change to the file. Multiple entries can
appear in reverse chronological order. As described
above, the first of these will be printed to the
screen and log file when it is read
by a LAMMPS input script.
DATE: Format is "yyyy-mm-dd". This indicates the date of a significant
change to the file. Multiple entries can appear in reverse
chronological order. As described above, the first of these will be
printed to the screen and log file when it is read by a LAMMPS input
script.
CONTRIBUTOR: Format is "name[, email address]". This indicates the person
who contributed the file and/or who is best able to provide more details
about its provenance.
CITATION: Format is "surname[[, surname] and surname], Publication abbreviation
with spaces and no periods, volume, page[-page], (year)"
CITATION: Format is "surname[[, surname] and surname], Publication
abbreviation with spaces and no periods, volume, page[-page], (year)"
COMMENT: This one is optional and is used to hold any other text that can not go elsewhere.
COMMENT: This one is optional and is used to hold any other text that
can not go elsewhere.
If the first line of the file is always skipped by the file reader,
then the first line should begin with the DATE keyword. If the file
@ -89,6 +90,7 @@ meam modified EAM (MEAM) library and individual elements/alloys
meam.spline modified EAM (MEAM) spline potential
meam.sw.spline modified EAM (MEAM) Stillinger-Weber spline potential
nb3b.harmonic nonbonded 3-body harmonic potential
poly polymorphic 3-body potential
reax ReaxFF potential (see README.reax for more info)
snap SNAP potential
snapcoeff SNAP potential