Szybki TK 2.0.2

New features

• A new method, OESzybkiSolventOptions::SetUseCurrentCharges, has been added as a convenience function.

• Entropy calculation of a bound ligand can now be computed when an IEFF force field is selected (OEForceFieldType::MMFF_IEFF or OEForceFieldType::MMFFS_IEFF). It uses an accurate numerical Hessian.

Minor bug fixes

• An issue related to Szybki TK losing information about already perceived protein residues has been fixed.

• Previously, highly clashed protein-ligand systems that were often a result of docking were not automatically relaxed when using the default OEOptType::BFGS optimization method. Users had to explicitly use the OEOptType::SD_BFGS method. Now, a clash that exceeds 1e6 (kcal/mol)/A on a gradient norm is detected and 5 steps of steepest descent optimization are automatically applied before the BFGS optimizer is run.