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openforcefield / openff-interchange

A project (and object) for storing, manipulating, and converting molecular mechanics data.
https://docs.openforcefield.org/projects/interchange
MIT License
71 stars 22 forks source link

Support reaction field electrostatics in OpenMM #1039

Closed mattwthompson closed 1 month ago

mattwthompson commented 1 month ago

Description

This implements some ideas from https://github.com/openforcefield/openff-interchange/pull/1035#issuecomment-2296948797. I haven't looked at the rest of the test suite yet.

Checklist

codecov[bot] commented 1 month ago

Codecov Report

All modified and coverable lines are covered by tests :white_check_mark:

Project coverage is 93.56%. Comparing base (48359c4) to head (7cf133e). Report is 8 commits behind head on main.

Additional details and impacted files