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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
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Interop: Gromacs ITP files #95

Open mattwthompson opened 3 years ago

mattwthompson commented 3 years ago

It might be nice to support writing out to ITP files, which could help against data explosion and the atom type compression problem.

https://manual.gromacs.org/documentation/current/reference-manual/topologies/topology-file-formats.html#molecule-itp-file

IAlibay commented 1 year ago

Just wanted to comment here, support for writing out ITP files would be hugely helpful from the OpenFE standpoint. Without them it becomes quasi-impossible to do topology-based alchemical transformations in gromacs (which is unfortunately the only way we can properly do alchemistry at the moment).