0.3.25

0.3.25 Virtual site improvements

This release updates two example notebooks and fixes a bug in which virtual site parameters sometimes clashed and.

For the complete release notes, please see the release history.

For help installing Interchange, the installation instructions.

Please report bugs, request features, or ask questions through our issue tracker.

Please note that there may still be some changes to the API prior to a stable 1.0.0 release.

0.3.24

0.3.24 Interoperability improvements

This release fixes two bugs adjacent to Interchange.from_openmm and improves testing with it and Interchange.combine.

For the complete release notes, please see the release history.

For help installing Interchange, the installation instructions.

Please report bugs, request features, or ask questions through our issue tracker.

Please note that there may still be some changes to the API prior to a stable 1.0.0 release.

0.3.23

0.3.23 Interoperability improvements

This release includes performances improvements with large LAMMPS systems, fixes some bugs with virtual sites an non-standard functional forms, and adds warnings to the user when an engine cannot wholly implement a SMIRNOFF force field.

For the complete release notes, please see the release history.

For help installing Interchange, the installation instructions.

Please report bugs, request features, or ask questions through our issue tracker.

Please note that there may still be some changes to the API prior to a stable 1.0.0 release.

0.3.22

0.3.22 GROMACS rigid water bugfix

This release fixes a bug in which rigid water geometries were sometimes incorrectly written to GROMACS files.

For the complete release notes, please see the release history.

For help installing Interchange, the installation instructions.

Please report bugs, request features, or ask questions through our issue tracker.

Please note that there may still be some changes to the API prior to a stable 1.0.0 release.

0.3.21

0.3.21 Virtual site exclusions bugfix

This release fixes a bug in which, in many cases, exclusions between virtual sites were not correctly added to the relevant OpenMM force.

For the complete release notes, please see the release history.

For help installing Interchange, the installation instructions.

Please report bugs, request features, or ask questions through our issue tracker.

Please note that there may still be some changes to the API prior to a stable 1.0.0 release.

0.3.20

0.3.20 Hydrogen mass repartitioning

This release adds hydrogen mass repartitioning (HMR) to the OpenMM and GROMACS exports. To apply HMR, the hydrogen_mass argument to the relevant Interchange.to_x method.

For the complete release notes, please see the release history.

For help installing Interchange, the installation instructions.

Please report bugs, request features, or ask questions through our issue tracker.

Please note that there may still be some changes to the API prior to a stable 1.0.0 release.

0.3.19

0.3.19 Interoperability improvements

This release includes several changes to better support importing from OpenMM objects, visualizing Interchanges, and improves some existing operations when virtual sites are present.

For the complete release notes, please see the release history.

For help installing Interchange, the installation instructions.

Please report bugs, request features, or ask questions through our issue tracker.

Please note that there may still be some changes to the API prior to a stable 1.0.0 release.

0.3.18

0.3.18 Bugfix release

This release fixes a rare bug involving atom ordering potentially disrupting caching used in the bookkeeping of partial charges.

For the complete release notes, please see the release history.

For help installing Interchange, the installation instructions.

Please report bugs, request features, or ask questions through our issue tracker.

Please note that there may still be some changes to the API prior to a stable 1.0.0 release.

0.3.17

0.3.17 Improved OpenMM virtual site implementation

This release reverts some previous changes away from the use of openmm.LocalCoordinatesSite, which is the only strictly proper way to handle SMIRNOFF-style virtual sites in OpenMM.

For the complete release notes, please see the release history.

For help installing Interchange, the installation instructions.

Please report bugs, request features, or ask questions through our issue tracker.

Please note that there may still be some changes to the API prior to a stable 1.0.0 release.

0.3.16

0.3.16 Improved virtual site support

This release exposes an ewald_tolerance argument to OpenMM methods and refactors how OpenMM virtual site objects, and positions of systems containing virtual sites, are constructed

For the complete release notes, please see the release history.

For help installing Interchange, the installation instructions.

Please report bugs, request features, or ask questions through our issue tracker.

Please note that there may still be some changes to the API prior to a stable 1.0.0 release.