v2.2.7
This release includes following new features:
- configuration setting dont_traj to avoid construction of certain perturbation trajectories
- option --enforce-ffatypes to enforce the atom type of some atoms overriding possible automatic assigniation methods
It also includes a compatibility patch for:
- yaff 1.6.0 regarding pickling of the pertubation trajectories
Finally following fixes wer also included:
- bug preventing from specifying list of atom types with --ffatypes
- bug regarding energy noise on perturbation trajectory during parameter estimation
- bug related to bending angles of exactly 180 degrees