Version 1.5

This release fixes a single bug related to using four or five point water models.

What's Changed

• Bugfix: Match full water model names like amber14/tip4pew.xml for addExtraParticles generation by @murfalo in #38
• Updated version number by @peastman in #41

New Contributors

• @murfalo made their first contribution in #38

Full Changelog: v1.4...v1.5

Version 1.4

This release adds support for new features in OpenMM 8.1.

What's Changed

• Improved behavior of adding water box with a specified shape by @peastman in #31
• Update to flask 2.2.2 send_file api by @dkoes in #33
• Pass box vectors to AmberPrmtopFile constructor by @peastman in #35
• Added option for writing to XTC file by @peastman in #36

New Contributors

• @dkoes made their first contribution in #33

Full Changelog: v1.3...v1.4

Version 1.3

This version is updated for use with OpenMM 7.7. It also adds options to serialize the System and Integrator as XML, and to save the final state.

Version 1.2

This version is for use with OpenMM 7.5. It adds several new options, such as checkpointing and hydrogen mass repartitioning. It also takes advantage of new features introduced in 7.5, such as LangevinMiddleIntegrator.

Version 1.1.1

Fixed a bug that produced an exception when processing a PDB file with only one chain and no heterogens.

Version 1.1

v1.1

Updated version number to 1.1

Version 1.0

This is the initial public release.