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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 23 forks source link

Interchange export loses atom naming #1114

Open chabi-fin opened 23 hours ago

chabi-fin commented 23 hours ago

Hello!

I'm currently using Interchange to save my openmm system to gromacs file types. The atom types in my topology are lost when doing this--I'd love to see this preserved!

Any tips?

mattwthompson commented 23 hours ago

There are a few things that could be happening here - could you provide a minimal reproducing example?