
doi: 10.5281/zenodo.13941878 , 10.5281/zenodo.17298302 , 10.5281/zenodo.15864775 , 10.5281/zenodo.10684754 , 10.5281/zenodo.18236549 , 10.5281/zenodo.17081906 , 10.5281/zenodo.10840434 , 10.5281/zenodo.17982245 , 10.5281/zenodo.10982468 , 10.5281/zenodo.13905777 , 10.5281/zenodo.14035877 , 10.5281/zenodo.13155316 , 10.5281/zenodo.10895253 , 10.5281/zenodo.8415311 , 10.5281/zenodo.14932643 , 10.5281/zenodo.18164268 , 10.5281/zenodo.17041700 , 10.5281/zenodo.8327448 , 10.5281/zenodo.12761826 , 10.5281/zenodo.10651907 , 10.5281/zenodo.17546300 , 10.5281/zenodo.10719206 , 10.5281/zenodo.16554695 , 10.5281/zenodo.10619845 , 10.5281/zenodo.14720830 , 10.5281/zenodo.10068101 , 10.5281/zenodo.8147764 , 10.5281/zenodo.10795268 , 10.5281/zenodo.11389943 , 10.5281/zenodo.13381538 , 10.5281/zenodo.8274558 , 10.5281/zenodo.10148328 , 10.5281/zenodo.16914732
doi: 10.5281/zenodo.13941878 , 10.5281/zenodo.17298302 , 10.5281/zenodo.15864775 , 10.5281/zenodo.10684754 , 10.5281/zenodo.18236549 , 10.5281/zenodo.17081906 , 10.5281/zenodo.10840434 , 10.5281/zenodo.17982245 , 10.5281/zenodo.10982468 , 10.5281/zenodo.13905777 , 10.5281/zenodo.14035877 , 10.5281/zenodo.13155316 , 10.5281/zenodo.10895253 , 10.5281/zenodo.8415311 , 10.5281/zenodo.14932643 , 10.5281/zenodo.18164268 , 10.5281/zenodo.17041700 , 10.5281/zenodo.8327448 , 10.5281/zenodo.12761826 , 10.5281/zenodo.10651907 , 10.5281/zenodo.17546300 , 10.5281/zenodo.10719206 , 10.5281/zenodo.16554695 , 10.5281/zenodo.10619845 , 10.5281/zenodo.14720830 , 10.5281/zenodo.10068101 , 10.5281/zenodo.8147764 , 10.5281/zenodo.10795268 , 10.5281/zenodo.11389943 , 10.5281/zenodo.13381538 , 10.5281/zenodo.8274558 , 10.5281/zenodo.10148328 , 10.5281/zenodo.16914732
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.
| 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). | 2 | |
| 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. | Average | |
| influence This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically). | Average | |
| impulse This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network. | Average |
