- Corrected a bug in OPLSAA ("oplsaa.lt") which incorrectly named several angle and dihedral types (@Angle:NB_OA_CR, @Angle:NB_OA_CR, @dihedral:H~_N~_CT_CT) to something else. Those angle and dihedral type names have been restored. This bug was introduced by the the previous release (v2.22.1) one day earlier. Hopefully, very few users (if any) will be affected in this short time interval.
- The "oplsaa2lt.py" conversion script has been debugged and cleaned up.
Again, I recommend that all OPLSAA users copy the "oplsaa.lt" file (in the "moltemplate/force_fields/" folder) to their local directory containing the other .lt files they are working on. That will protect users from updates to OPLSAA that can break backwards compatibility. That way users can continue using the same @atom, @Angle, and @dihedral type names that they were using before.
Contributors
atom, dihedral, and Angle