OEFF TK 2.2.0

New features

• OpenFF parameters parsley_1.0.0 and parsley_1.1.1 are now built-in parameters and can be used in the construction of an OESmirnoff object.

• Beginning with this release, custom OpenFF parameters in XML file format can be used. This functionality is achieved by the overloaded method OESmirnoffParams::Load.

• A new set of preliminary api force field classes has been added to simplify working with the host-guest complex system:

  • OEComplexFF

  • OEMMFFComplex

  • OESmirnoffComplex

• A new preliminary class, OEMolMMFF::OEMMFFNonBond, that combines OEMolMMFF::OEMMFFVdw and OEMolMMFF::OEMMFFCoulomb has been added.

• A new preliminary class, OEMolMMFF::OEMMFFInterNonBond, that combines OEMolMMFF::OEMMFFInterVdw and OEMolMMFF::OEMMFFInterCoulomb has been added.

• A new preliminary class, OEMolSmirnoff::OESmirnoffNonBond, that combines OEMolSmirnoff::OESmirnoffVdw and OEMolSmirnoff::OESmirnoffCoulomb has been added.

• A new preliminary class, OEMolSmirnoff::OESmirnoffInterCoulomb, has been added to use with the inter-molecular coulomb component in SMIRNOFF-based force fields.

• A new preliminary class, OEMolSmirnoff::OESmirnoffInterNonBond, that combines OEMolMMFF::OESmirnoffInterVdw and OEMolSmirnoff::OESmirnoffInterCoulomb has been added.

• A new preliminary class, OENonBondIntcsOptions, has been added that provides consistency in setting non-bond interaction calculations in various force fields.

• New constructors for OEMMFF and OESmirnoff have been added that provide consistency and use OENonBondIntcsOptions as arguments.

• Two new SMIRNOFF force fields from the Open Force Field Initiative, parsley_1.0.0 and parsley_1.1.1, have been added as built-in force fields. They are defined by types PARSLEY_OPENFF100 and PARSLEY_OPENFF111, respectively.

• A new preliminary class, OEForceFieldParameter, has been added as part of the extended set of OEParameter classes. The new parameter class works with predefined force fields and custom SMIRNOFF force fields, as well as user-defined OEForceField force fields using OEForceField for the same parameter object.

• Two new public methods have been added to OEVdwParams:

  • GetAtom1

  • GetAtom2

• New public methods have been added to OEFFParams:

  • HasVdwParams

  • HasStretchParams

  • HasBendParams

  • HasTorsionParams

  • GetTitle

Major bug fixes

• Copy constructors and assignment operators in the classes OESmirnoffStretch, OESmirnoffBend, OESmirnoffTorsion, and OESmirnoffOutOfPlane had previously failed to copy their private member object of the OESmirnoffParams type. This has been fixed.

  For updated information, see Deprecated OEFF Classes.

Minor bug fixes

• The following methods now return bool instead of a void:

  • OEMMFFSheffieldOptions::SetDielectric

  • OEMMFFSheffieldOptions::SetExponent

  • OEMMFFSheffieldOptions::SetForceFieldType

  • OESheffieldOptions::SetA

  • OESheffieldOptions::SetB

  • OESheffieldOptions::SetSoluteDielectricConstant

  • OESheffieldOptions::SetSolventDielectricConstant

• The names of the potential components Smirnoff Angle and Smirnoff Imp Torsion were changed to Smirnoff Bend and Smirnoff Improper Torsion, respectively, in order to be compatible with the same term names in the MMFF94 force field.

• The numerical stability in the calculation of second derivatives in the OESmirnoffOutOfPlane class has been improved.