Szybki TK 1.8.4

New features

  • A new OESingleConfResult::GetRelLnQ method has been added for retrieving the logarithm of the relative vibrational-rotational partition function with respect to the minimum free-energy conformation.

Major bug fixes

  • Previously, when protein-ligand systems where ligands were made of two or more molecules (for example, an inhibitor + water molecule), interligand IEFF interaction energy was not correctly calculated in two cases: (1) for single point calculations and (2) for solid-body ligand pose optimization. In both cases, the total protein-ligand interaction energy was not affected. In the second case, optimization itself was not affected. This issue has been fixed.

Minor bug fixes

  • Internal refactoring has been performed to improve stability.

  • Memory leaks related to protein-ligand interaction and handling protein flexibility have been fixed.

API Changes

  • The unused OEMMFFSubsetVdw class has been removed.

Documentation fixes

  • Cross-references have been fixed in several sections.