ParmEd v4.1.0
What's Changed
- set
python_requiresto>=3.8by @njzjz in #1285 - switch out copy with deepcopy for structure.copy() method by @daico007 in #1290
- Drude psf where NUMANISO is zero by @florianjoerg in #1274
- lonepair refinement by @JohannesKarwou in #1266
- Set atomic number when applying a patch by @peastman in #1275
- Prefer patch versions that replace external bonds by @peastman in #1278
- Enable changing C4 terms in LJ pairs individually by @KevinMei-Github in #1277
- Fix an error with mdin changing by @swails in #1299
- Fix bug with adding positional restraints for OpenMM (#1301) by @nffaruk in #1302
- Fix bug with restart reporter for OpenMM minimization by @nffaruk in #1303
- Preserve formal charges from PDB and CIF files if present over templates by @swails in #1304
New Contributors
- @njzjz made their first contribution in #1285
- @daico007 made their first contribution in #1290
- @florianjoerg made their first contribution in #1274
- @JohannesKarwou made their first contribution in #1266
- @KevinMei-Github made their first contribution in #1277
- @nffaruk made their first contribution in #1302
Full Changelog: 4.0.0...4.1.0
Contributors
swails, peastman, and 6 other contributors