forked from lijiext/lammps
78 lines
2.7 KiB
Plaintext
78 lines
2.7 KiB
Plaintext
# This file stores LAMMPS data for the "mW" water model.
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# (Molinero, V. and Moore, E.B., J. Phys. Chem. B 2009, 113, 4008-4016)
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#
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# In this model, each water molecule is represented by a single "mW" particle.
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# These particles interact with their neighbors via 3-body Stillinger-Weber
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# forces whose parameters are tuned to mimic directional hydrogen-bonding
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# in liquid water (as well as hexagonal ice, type II ice, and
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# low-density super-cooled liquid/amorphous water phases).
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####
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#
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# NOTE: THIS FILE IS INTENDED FOR SIMULATIONS OF PURE WATER ONLY.
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# IF YOU HAVE OTHER ATOMS IN YOUR SYSTEM (BESIDES WATER),
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# YOU MUST REPLACE THIS LINE:
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#
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# pair_coeff * * sw system.in.sw mW
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#
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# WITH THIS LINE:
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#
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# pair_coeff * * sw system.in.sw mW NULL NULL NULL
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#
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# ...IN THE FILE BELOW.
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#
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# (Note:The number of "NULL" entries in the list should match the
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# number of other atom types defined somewhere in your simulation.
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# In the "3bodyWater+hydrocarbons_MW+TraPPE" example, there are 3
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# types of carbon defined in "trappe1998.lt", so "NULL" appears 3 times.
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####
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WatMW {
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write("Data Atoms") {
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$atom:mW $mol:. @atom:mW 0.0 0.0 0.0 0.0
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}
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write_once("Data Masses") {
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@atom:mW 18.02
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}
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write_once("system.in.sw") {
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mW mW mW 6.189 2.3925 1.8 23.15 1.2 -0.333333333 7.049556277 0.602224558 4 0 0
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}
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write_once("In Init") {
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# -- Default styles for "WatMW" --
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units real
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pair_style sw
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}
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write_once("In Settings") {
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# --Now indicate which atom type(s) are simulated using the "sw" pair style
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# -- In this case only one of the atom types is used (the mW water "atom").
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pair_coeff * * sw system.in.sw mW # SEE COMMENT ABOVE
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# -- Unfortunately LAMMPS itself does not understand molemlate syntax, so
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# -- the atoms are identified by order in the list, not by name. (The "mW"
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# -- refers to to an identifier in the system.in.sw file, not watmw.lt.)
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# -- This command says that the first atom type corresponds to the "mW"
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# -- atom in system.in.sw, and to ignore the remaining three atom types
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# -- (correspond to the CH2, CH3, CH4 atom types defined in trappe1998.lt.
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# -- We don't want to use the "sw" force field for interactions involving
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# -- these atom types, so we put "NULL" there.)
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# -- Note: For this to work, you should probably run moltemplate this way:
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# -- moltemplate.sh -a "@atom:WatMW/mW 1" system.lt
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# -- This assigns the atom type named @atom:WatMW/mW to 1 (the first atom)
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}
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# -- optional --
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write_once("In Settings") {
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group WatMW type @atom:mW #(Atoms of this type belong to the "WatMW" group)
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}
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} # WatMW
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