This version is mostly bugfixes, alongside a few new features.
Changelog:
- Update mbfit.generate_MBX_files() to be compatible with the autoreconf + make install system now used for MBX (https://github.com/paesanilab/MBX).
- Added the poorly-behaved filter, which can be used to filter out polynomial terms that have the wrong asymptotic behavior (i.e. do not go to 0 as the monomers move apart).
- Calling mbfit.execute_fits() will now resume fits from restart files if some of the fits are partially complete.
- Fixed a bug where fitting codes generated with lone pairs would sometimes have the wrong name for the pointers to the lone pair coordinates.
- Fixed a bug where MBX files generated by MB-Fit would have the wrong name for the pointers to the lone pairs. This would cause newly generated PEFs with lone pairs to break the compilation of MBX.
- Fixed a bug where the long-range c6 constants would be wrong for polyatomic monomers.