Szybki TK 1.8.5¶
OEForceFieldType_MMFFS_IEFFprotein-ligand potentials can be now combined with the PB solvent energetics and forces calculated with ESP partial charges that are read from the same molecular input as atomic multipoles.
The upper limit of the ligand size that might be charged with the AM1BCC partial charges when protein-ligand potential is set using
OEForceFieldType_MMFFS_AMBERtypes has increased from 100 to 150 heavy atoms.
OESetForceFieldDummyAtomcan be used to ignore dummy atoms in forcefield calculations if only van der Waals and Coulombic components are included. Dummy atoms are ignored in MMFF force fields and cannot be used in intramolecular components.
Major bug fixes¶
Minor bug fixes¶
OESzybkiResultsis now cleared from whenever
OESzybki.operator()fails. Clearing is done by the new method
OESzybkiResults.Clear. A cleared
OESzybkiResults object does not have data to report.
OESz::OESzybki::GetForceFieldTypenow properly returns
OEForceFieldType_MMFF_IEFF. Previously, they could only be returned after a calculation was performed with the
A CYS residue bonded by the sulfur to something other than another CYS residue is no longer treated as anionic by the AMBER charging system.
Final geometry of a ligand optimized with the MMFF_IEFF or MMFFS_IEFF potential has been updated with the transformed multipoles attached to atoms as generic data.
A potential memory leak when performing repeated protein-ligand minimizations has been fixed.