Skip to content

v2.2.7

Compare
Choose a tag to compare
@lvduyfhu lvduyfhu released this 21 Jan 12:28
· 6 commits to master since this release

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