Szybki TK 1.8.4¶
OESingleConfResult.GetRelLnQmethod 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.
OEMMFFSubsetVdwclass has been removed.
Cross-references have been fixed in several sections.
Java- and C#-specific changes¶
The following examples were added for Java and C#: