OEFF TK 2.0.3

New features

• A new OEMMFFSheffield class and a new OEMMFFSheffieldFFType namespace have been added to the force field suites for molecular interactions. This is a hybrid force field consisting of OEMMFF and OESheffield.

• A new OEMMFFSheffieldOptions class has been added to set all options of an OEMMFFSheffield object during its construction.

• A new OEGetMMFFSheffieldFFName function has been added to provide the force field name corresponding to a specific variation of a force field type.

• A new OEGetMMFFSheffieldFFType function has been added to provide a specific variation of the force field type corresponding to a force field name.

• A new OEIsValidMMFFSheffieldFF function has been added that can check if a type ID or name corresponds to a valid OEMMFFSheffield force field type.

• New OEForceField::GetTitle and OEForceField::SetTitle methods have been added to set and return the title of the force field.

Minor bug fixes

• Water is now treated as natural residue in the AMBER force field.

Documentation changes

• A minor fix has been made in the example in the MMFF interactions of a single ligand section.