openmm/openmmforcefields: 0.14.2 Compatibility Release
| Title: | openmm/openmmforcefields: 0.14.2 Compatibility Release |
|---|---|
| Authors: | John Chodera; Mike Henry; Matt Thompson; Hannah Bruce Macdonald; Ivy Zhang; Ken Takaba; Iván Pulido; Rafal Wiewiora; Jeff Wagner; Peter Eastman; Chaya Stern; Evan Pretti; George; Josh Horton |
| Publisher Information: | Zenodo |
| Publication Year: | 2025 |
| Collection: | Zenodo |
| Description: | What's new? This release enables compatibility with Interchange version 0.4.2 by better processing CMMotionRemover if present in one of the Systems that is used internally to generate residue templates. The behavior of the removeCMMotion argument to OpenMM's ForceField.createSystem if containing these residue templates is unchanged. See this pull request and issue for more technical details: https://github.com/openmm/openmmforcefields/pull/367 https://github.com/openmm/openmmforcefields/issues/365 Breaking API Changes? None! List of Pull Requests in Release run latest version of openmm in CI by @mikemhenry in https://github.com/openmm/openmmforcefields/pull/345 [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in https://github.com/openmm/openmmforcefields/pull/349 Bump mamba-org/setup-micromamba from 1 to 2 by @dependabot in https://github.com/openmm/openmmforcefields/pull/348 Bump codecov/codecov-action from 4 to 5 by @dependabot in https://github.com/openmm/openmmforcefields/pull/353 Downpin away from openff-interchange 0.4.2 in CI by @j-wags in https://github.com/openmm/openmmforcefields/pull/366 Test new ambertools 24 build by @mikemhenry in https://github.com/openmm/openmmforcefields/pull/361 Remove CMMRemover (if present) in SMIRNOFFTemplateGenerator by @j-wags in https://github.com/openmm/openmmforcefields/pull/367 Full Changelog: https://github.com/openmm/openmmforcefields/compare/0.14.1.0.14.2 |
| Document Type: | software |
| Language: | unknown |
| Relation: | https://github.com/openmm/openmmforcefields/tree/0.14.2; https://zenodo.org/records/14977159; oai:zenodo.org:14977159; https://doi.org/10.5281/zenodo.14977159 |
| DOI: | 10.5281/zenodo.14977159 |
| Availability: | https://doi.org/10.5281/zenodo.14977159; https://zenodo.org/records/14977159 |
| Rights: | Creative Commons Attribution 4.0 International ; cc-by-4.0 ; https://creativecommons.org/licenses/by/4.0/legalcode |
| Accession Number: | edsbas.AC0238F0 |
| Database: | BASE |