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Software . 2025
License: CC BY
Data sources: Datacite
ZENODO
Software . 2025
License: CC BY
Data sources: Datacite
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openmm/openmmforcefields: 0.15.0 Force Field Updates and More!

Authors: John Chodera; Evan Pretti; Mike Henry; Matt Thompson; Hannah Bruce Macdonald; Ivy Zhang; Ken Takaba; +8 Authors

openmm/openmmforcefields: 0.15.0 Force Field Updates and More!

Abstract

All template generators now take template_generator_kwargs as an optional init parameter. This removes the residue_atoms argument from the generate_residue_template method, see https://github.com/openmm/openmmforcefields/pull/391 for details. This release updates the CHARMM force field to the July 2024 release. We also updated Amber force fields with latest versions from AmberTools 24. Compatibility with esploma force fields has also been improved. See more details below :point_down: What's Changed Remove duplicate atom type handling and re-enable GAFF tests by @epretti in https://github.com/openmm/openmmforcefields/pull/371 Update CHARMM force field to July 2024 release by @epretti in https://github.com/openmm/openmmforcefields/pull/356 [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in https://github.com/openmm/openmmforcefields/pull/374 Improve molecule filtering in tests by @mattwthompson in https://github.com/openmm/openmmforcefields/pull/370 set weights_only=False to ensure compatibility with torch>2.6 by @NiklasTR in https://github.com/openmm/openmmforcefields/pull/375 Update Amber force fields with latest versions from AmberTools 24 by @epretti in https://github.com/openmm/openmmforcefields/pull/368 Pin numpy <2.3 to fix issue with numpy.compat missing by @mikemhenry in https://github.com/openmm/openmmforcefields/pull/385 Fixes and improvements for CHARMM force fields by @epretti in https://github.com/openmm/openmmforcefields/pull/386 [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in https://github.com/openmm/openmmforcefields/pull/388 Update README to reflect default SMIRNOFF force field by @mattwthompson in https://github.com/openmm/openmmforcefields/pull/389 adjust ci matrix by @mikemhenry in https://github.com/openmm/openmmforcefields/pull/394 run espaloma tests by @mikemhenry in https://github.com/openmm/openmmforcefields/pull/392 Fix espaloma model download race conditions by @epretti in https://github.com/openmm/openmmforcefields/pull/398 Remove DummySystemGenerator by @epretti in https://github.com/openmm/openmmforcefields/pull/397 Fixes for issues and assorted cleanups to generators by @epretti in https://github.com/openmm/openmmforcefields/pull/391 Import DGL to avoid race condition writing configuration file by @epretti in https://github.com/openmm/openmmforcefields/pull/400 Release 0.15.0 by @mikemhenry in https://github.com/openmm/openmmforcefields/pull/401 New Contributors @epretti made their first contribution in https://github.com/openmm/openmmforcefields/pull/371 @NiklasTR made their first contribution in https://github.com/openmm/openmmforcefields/pull/375 Full Changelog: https://github.com/openmm/openmmforcefields/compare/0.14.2...0.15.0

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citations
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
0
Average
Average
Average