Szybki TK 1.9.0¶
- Analytical second order derivatives in AMBER intermolecular interactions have been added. This new feature allows fast Newton optimization when OEForceFieldType::MMFF_AMBER or OEForceFieldType::MMFFS_AMBER force field is selected with method OESz::OESzybkiOptions::SetForceFieldType and a variable OEOptType::NEWTON is passed to OESz::OESzybkiOptions::SetOptimizerType method.
- APIs for torsion scanning is available, including free function OETorsionScan and classes OETorsionScanOptions and OETorsionScanResult.
Minor bug fixes¶
- API for method OESz::OESzybkiOptions::SetIEFFCluster has been changed. Previously, the method had returned void; it now returns bool.