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OpenFF Interchange

Authors: Thompson, Matthew; Wagner, Jeff; Gilmer, Justin B.; Timalsina, Umesh; Quach, Co D.; Boothroyd, Simon; Mitchell, Joshua A.;

OpenFF Interchange

Abstract

What's Changed Migrate to Pydantic v2 by @mattwthompson in https://github.com/openforcefield/openff-interchange/pull/964 Make Interchange.topology a required field by @mattwthompson in https://github.com/openforcefield/openff-interchange/pull/995 Collection ergonomics by @Yoshanuikabundi in https://github.com/openforcefield/openff-interchange/pull/990 Improve documentation of from_openmm and related features by @mattwthompson in https://github.com/openforcefield/openff-interchange/pull/1008 [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in https://github.com/openforcefield/openff-interchange/pull/1025 Simplify access to Pydantic v1 API by @mattwthompson in https://github.com/openforcefield/openff-interchange/pull/1026 Migrate formatting to ruff by @mattwthompson in https://github.com/openforcefield/openff-interchange/pull/1032 Convenience methods for producing run input files by @Yoshanuikabundi in https://github.com/openforcefield/openff-interchange/pull/1027 Do not write vacuum simulations to GROMACS files by @mattwthompson in https://github.com/openforcefield/openff-interchange/pull/1034 API cleanup by @mattwthompson in https://github.com/openforcefield/openff-interchange/pull/1043 Add amber example by @mattwthompson in https://github.com/openforcefield/openff-interchange/pull/1046 Add to_amber convenience method by @mattwthompson in https://github.com/openforcefield/openff-interchange/pull/1041 Fix default .charges by @mattwthompson in https://github.com/openforcefield/openff-interchange/pull/1066 Use update instead of assignment to set _charges by @ntBre in https://github.com/openforcefield/openff-interchange/pull/1069 Log packing failures by @mattwthompson in https://github.com/openforcefield/openff-interchange/pull/1067 Error if HMR results in negative particle mass by @mattwthompson in https://github.com/openforcefield/openff-interchange/pull/1065 Clarify to_openmm_simulation docstring and rename to_lammps(file_path) arg to prefix by @Yoshanuikabundi in https://github.com/openforcefield/openff-interchange/pull/1042 Fix regression tests by @mattwthompson in https://github.com/openforcefield/openff-interchange/pull/1073 Add high-level positions getter, exclude virtual sites by default by @mattwthompson in https://github.com/openforcefield/openff-interchange/pull/1074 Export positions with virtual sites by default by @mattwthompson in https://github.com/openforcefield/openff-interchange/pull/1078 Decrease default density in Packmol wrappers by @mattwthompson in https://github.com/openforcefield/openff-interchange/pull/1068 Update topology/system particle bookkeeping in OpenMM by @mattwthompson in https://github.com/openforcefield/openff-interchange/pull/1051 Document that topology charges are ignored by @mattwthompson in https://github.com/openforcefield/openff-interchange/pull/1064 New Contributors @ntBre made their first contribution in https://github.com/openforcefield/openff-interchange/pull/1069 Full Changelog: https://github.com/openforcefield/openff-interchange/compare/v0.3.29...v0.4.0rc1

If you use Interchange, please cite it as below.

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selected citations
These citations are derived from selected sources.
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!
2
Average
Average
Average