OEFF TK 2.7.0

New features

• A new method, HasInternalCharges, has been added to OEForceField that returns a boolean indicating whether the parameters in the OEForceField contain charges.

• A new method, HasCoulomb, has been added to OEForceField that returns a boolean indicating whether coulombic interactions are turned on.

• A new method, GetNonBondOptions, has been added to OENonBondPotBase that provides access to its internal OENonBondIntcsOptions.

• A new method, SetNonBondCutoff, has been added to OEComplexFF that provides a way to set nonbonded interactions cutoffs.

Major bug fixes

• The internal algorithms for VdW parameter assignment with OESmirnoffParams have been modified to improve performance in working with large molecules.

Minor bug fixes

• The GetTitle method for OESmirnoff now properly returns the user set title of the force field.