OEFF TK 2.0.3¶
OEMMFFSheffieldclass and a new
OEMMFFSheffieldFFTypenamespace have been added to the force field suites for molecular interactions. This is a hybrid force field consisting of
OEGetMMFFSheffieldFFNamefunction has been added to provide the force field name corresponding to a specific variation of a force field type.
OEGetMMFFSheffieldFFTypefunction has been added to provide a specific variation of the force field type corresponding to a force field name.
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.