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Support vacuum simulations in LAMMPS export #1145

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mattwthompson opened this issue Jan 16, 2025 · 0 comments
Open

Support vacuum simulations in LAMMPS export #1145

mattwthompson opened this issue Jan 16, 2025 · 0 comments
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lammps Relating to LAMMPS

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@mattwthompson
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Short version: Interchange.from_smirnoff(...).to_lammps() on a non-periodic topology is not implemented.

More context #1141 (comment)

This probably requires updates in the MDConfig interaction with LAMMPS and also the LAMMPS driver/energy evaluation machinery.
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