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.

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