openforcefield / openff-interchange

A project (and object) for storing, manipulating, and converting molecular mechanics data.
https://docs.openforcefield.org/projects/interchange
MIT License
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[ENH] add hydrogen_mass and ewald_tolerance to `to_openmm_simulation` #1060

Closed IAlibay closed 1 month ago

IAlibay commented 1 month ago

Description

This is not really a need (to me), mostly something I came across whilst debugging some packmol stuff.

The to_openmm_simulation method doesn't allow you to apply HMR, or set the ewald tolerance, depending how the intended user experience, it may be worth adding these.

See: https://github.com/openforcefield/openff-interchange/blob/57dd53aca23c0a038b09c6d2a26911388a4e64d8/openff/interchange/components/interchange.py#L596-L602

mattwthompson commented 1 month ago

Yep, this would be a good change. Quite the hefty function signature afterwards

mattwthompson commented 1 month ago

ab7ff93b8a1c2c251169fc0cf22fe05c8ef7caaf