Szybki TK 2.3.0¶
- A new SMIRNOFF force field from the Open Force Field Initiative, Parsley 1.2.1, has been added as a built-in force field. It is defined as OEForceFieldType.PARSLEY_OPENFF121.
- A protein or part of a protein can now be optimized with the FF14SB force field. Cofactors with the exception if HEME are handled by the OpenFF/Parsley force field (for example Parsley 1.2.1), while parameters for HEME are taken from Bryce Group.
- The following preliminary classes have been added that enable optimizing protein-ligand complexes, with or without partial flexibility of the proteins, using the new OEFF14SBParsleyComplex force fields, among others:
- A new preliminary class, OEProteinLigandOptResults, has been added that represents results of a protein-ligand complex optimization.
- Two new preliminary classes, OEProteinLigandOptOptions and OEProteinFlexOptions, have been added that provide choices for protein-ligand optimization and protein flexibility.
- A new namespace, OESzybkiReturnCode, and a corresponding function, OEGetSzybkiError, have been added that correspond to return codes from the new optimizer classes.