OEFF TK 2.0.3¶
- 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.
- A minor fix has been made in the example in the section_mmff_interactions_example section.