OEFF TK 2.0.1¶
A set of classes that were previously derived from OEMolFunc1 are now derived from OEMolFunc2. With this change, all of these classes now provide analytical Hessians and can be optimized with OENewtonOpt. The list of classes is as follows:
Two of the OEForceField methods, OEMolPotential::OEForceField::Add and OEMolPotential::OEForceField::Remove, have been deprecated and replaced by more user-friendly methods in the derived classes OEGenericFF and OEGenericFF2.
The following table shows the older, deprecated functions and their replacements:
Deprecated New OEMolPotential::OEForceField::Add OEGenericFF::AddMolFunc OEGenericFF2::AddMolFunc OEMolPotential::OEForceField::Remove OEGenericFF::RemoveMolFunc OEGenericFF2::RemoveMolFunc
A new method, OEGenericFF::GetComponents, has been added that gives access to the function components of the force field.