Releases: openmm/pdbfixer
Version 1.10
This release contains a mix of improvement to behavior and bug fixes. The most significant change is that it can now work with nonstandard residues (adding missing atoms, mutating to them, etc.). As long as they are present in the CCD, they are handled automatically.
What's Changed
- Bugfixed chain ID assignment in addSolvent (#287) by @murfalo in #294
- Can add hydrogens to nonstandard residues by @peastman in #295
- Support nonstandard residues by @peastman in #296
- Fixed bug in added bonds to heterogens by @peastman in #298
- Neutralise systems with formal charges from the PDB by @Yoshanuikabundi in #301
- Soft core force field includes torsions with wildcards by @peastman in #308
- Try to put peptide bonds in the correct orientation by @peastman in #309
- Removed a deprecated import by @peastman in #312
- membraneCenterZ was being ignored by @peastman in #313
- removeHeterogens() returns the Residues that were removed by @peastman in #316
- Update version numbers by @peastman in #314
- CI tests against the released OpenMM by @peastman in #317
New Contributors
- @murfalo made their first contribution in #294
- @Yoshanuikabundi made their first contribution in #301
Full Changelog: 1.9...v1.10
Contributors
Assets 2
Version 1.9
This release contains optimizations and minor feature updates. It is designed to work with OpenMM 8.0.
Version 1.8.1
This is a minor update. It fixes a single bug that could produce duplicate CONECT records in less common situations.
Version 1.8
This release contains changes to work with OpenMM 7.6.
Version 1.7
This release contains changes needed to work with OpenMM 7.5. It also adds support for saving in PDBx/mmCIF format.
Version 1.6
This release includes changes needed to work with OpenMM 7.4.
Version 1.5
This release adds support for building membranes.
Version 1.4
This release contains changes needed to work with OpenMM 7.1.
Version 1.3.1
This is a minor update to fix errors when running under Python 2.
Version 1.3
New features in this release include reading PDBx/mmCIF files, and creating non-rectangular solvent boxes. It requires OpenMM 7.0 or later.