Opensmog

- Added support for custom dihedral potentials
- Bug fix related to the use of periodic boundary conditions. PBC were not being applied for native contacts. Issue has been resolved.
- Bug fix related to PBC with non-rectangular boxes. Off-diagonal components were previously ignored.
- Bug fix when using multiple atom types in a molecule with multiplicity greater than 1 (as listed in top file under system). This issue could not occur with files directly generated with SMOG 2, but customized models could have been affected.
- Changed default integrator to LangevinMiddle
- Added wrapper to use new OpenMM 8.1 xtc writer (no need for MDtraj)
- Added the LangevinMiddleTruncated integrator
- Added checks for repeated names in OpenSMOG xml files
- Updated default file names
- Integrated support for minimization reporters (energy and coordinates)

1.2-docs
Release for docs

1.1.1-docs

**Main Changes:**

- Simplified handling of energy minimization steps
- Introduced modifications to ensure compatibility with OpenMM 7.7.0
- Introduced changes to reporters to ensure consistent units
- Allow static cutoffs to be defined by SMOG 2 XML files
- Added support for additional integrators
- Integrated OpenSMOG-check within OpenSMOG distribution

**Minor Changes:**

- Added more error messaging to catch common mistakes
- Improved accessibility of help option
- Introduced changes to splash message

1.1.0-docs
Adding new features:

- Custom Nonbonded interactions are now available using the XML file from SMOG2.
- Expand the trajectory file formats.
- Improving the Notes and Error messages.

**Full Changelog**: https://github.com/smog-server/OpenSMOG/compare/v1.1.0...1.1.0-docs

1.0.4-docs

- Fixed a bug when the log file was printing the precision type when CPU platform was selected;
- Logfile is now backed up to avoid overwriting;