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LAMMPS improvements trunk #1011

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LAMMPS improvements trunk #1011

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c662e44
ENH: Allow user-defined data files in `write_lammps_input`
mattwthompson Nov 21, 2023
9e00edd
ENH: Support LJPME in LAMMPS export
mattwthompson Nov 21, 2023
b9840d1
Merge remote-tracking branch 'upstream/main' into lammps-improvements
mattwthompson Jul 16, 2024
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19 changes: 12 additions & 7 deletions openff/interchange/components/mdconfig.py
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Original file line number Diff line number Diff line change
Expand Up @@ -207,6 +207,7 @@ def write_lammps_input(
self,
interchange: "Interchange",
input_file: str = "run.in",
data_file: str = "out.lmp",
) -> None:
"""Write a LAMMPS input file for running single-point energies."""
# TODO: Get constrained angles
Expand Down Expand Up @@ -338,14 +339,19 @@ def _get_coeffs_of_constrained_bonds_and_angles(
vdw_cutoff = round(self.vdw_cutoff.m_as(unit.angstrom), 4)
coul_cutoff = round(self.coul_cutoff.m_as(unit.angstrom), 4)

if self.coul_method == _PME:
lmp.write(f"pair_style lj/cut/coul/long {vdw_cutoff} {coul_cutoff}\n")
elif self.coul_method == "cutoff":
lmp.write(f"pair_style lj/cut/coul/cut {vdw_cutoff} {coul_cutoff}\n")
if self.vdw_method == "pme" and self.coul_method == "pme":
lmp.write("pair_style lj/long/coul/long")
elif self.vdw_method == "cutoff":
if self.coul_method == _PME:
lmp.write("pair_style lj/cut/coul/long")
elif self.coul_method == "cutoff":
lmp.write("pair_style lj/cut/coul/cut")
else:
raise UnsupportedExportError(
f"Unsupported electrostatics method {self.coul_method}",
"Unsupported nonbonded methods found: "
f"{self.coul_method=}, {self.vdw_method=}",
)
lmp.write(f" {vdw_cutoff} {coul_cutoff}\n")

if self.mixing_rule == "lorentz-berthelot":
lmp.write("pair_modify mix arithmetic tail yes\n\n")
Expand All @@ -355,8 +361,7 @@ def _get_coeffs_of_constrained_bonds_and_angles(
raise UnsupportedExportError(
f"Mixing rule {self.mixing_rule} not supported",
)

lmp.write("read_data out.lmp\n\n")
lmp.write(f"read_data {data_file}\n\n")
lmp.write(
"thermo_style custom ebond eangle edihed eimp epair evdwl ecoul elong etail pe\n\n",
)
Expand Down
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