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
GetTitlemethod for OESmirnoff now properly returns the user set title of the force field.