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Ensure PBC box vectors are in reduced form for OpenMM #1368

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Merged
merged 2 commits into from
Sep 18, 2024

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nffaruk
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@nffaruk nffaruk commented Aug 27, 2024

Occasionally was getting an error from OpenMM that box vectors were not in the reduced form that it expects after exporting a trajectory frame into an Amber restart file and starting from that with ParmEd (perhaps natively produced restart files are already in reduced form). Interestingly, ParmEd already has the function reduce_box_vectors that is used when loading from GROMACS gro files, so I just applied that in the openmm simulations module to enforce it.

@swails swails merged commit cc4f3ac into ParmEd:master Sep 18, 2024
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