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lammps/tools/moltemplate/common/same_files_with_comments/watmw_with_comments.lt
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# This file contains the defintion of the "WatMW" water
# molecule model, as defined in this paper:
# Molinero, V. and Moore, E.B., J. Phys. Chem. B 2009, 113, 4008-4016
# (In that paper, they call it the "mW" water model.)
#
# Each "WatMW" molecule below contains only a single particle (type "@atom:mW").
# These particles interact via 3-body Stillinger-Weber potentials.
WatMW {
# atom-id mol-id atom-type charge x y z
write("Data Atoms") {
$atom:mW $mol:. @atom:mW 0.0 0.0 0.0 0.0
}
write_once("Data Masses") {
@atom:mW 18.02
}
# Stillinger-Weber parameters for the "mW" model
write_once("system.in.sw") {
mW mW mW 6.189 2.3925 1.8 23.15 1.2 -0.333333333 7.049556277 0.602224558 4 0 0
}
}
# ---------- OPTIONAL DEFAULT SETTINGS -------------
# -------------------------------------------------------------------------
# ---- All settings below are optional and can be overridden later. ----
# ---- They are only suggestions how to run LAMMPS with this model. ----
# -------------------------------------------------------------------------
WatMW { # <-- Append additional content to the "WatMW" class defined above
write_once("In Init") {
# -- Default styles for "WatMW" --
units real
pair_style sw
}
write_once("In Settings") {
# -- Optional: Define the group of "mW" water molecules --
group WatMW type @atom:mW #(Atoms of this type belong to the "WatMW" group)
}
write_once("In Settings") {
# -- Default WatMW pair_coeffs were not supplied here because many-body --
# -- pair-styles like "sw" have pair_coeffs which can not be over-ridden --
# -- later. You must figure out the number of atom types beforehand. --
# -- Here is what you would use if only mW water is present: --
# -- pair_coeff * * system.in.sw mW --
}
} # suggested WatMW style settings
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