OEFF TK 2.1.0

New features

Major bug fixes

Documentation changes

  • Theory documentation for SMIRNOFF has been added (see SMIRNOFF).
  • A new program, section_smirnoff_example, has been added that demonstrates calculating energy and optimizing a single ligand in vacuum.
  • The following example programs have been corrected:
    • section_mmff_example
    • section_mmff_energy_example
    • section_mmff_interactions_example
    • section_mmff_complex_example
    • section_mmff_amber_example
    • section_mmff_subset_example
    • section_mmff_tor_example
    • section_mmff_amber_quat_example