- 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