OEFF TK 2.1.0

New features

  • A new class, OESmirnoff, has been added that facilitates creating a SMIRNOFF force field (release 0.3), a small-molecule force field that uses extended SMARTS patterns for its chemical representation of parameters (https://openforcefield.org/). The following classes have also been added that define interaction functions using the functional forms in the SMIRNOFF force field:

    • OESmirnoffParams

    • OEMolSmirnoff::OESmirnoffStretch

    • OEMolSmirnoff::OESmirnoffBend

    • OEMolSmirnoff::OESmirnoffTorsion

    • OEMolSmirnoff::OESmirnoffOutOfPlane

    • OEMolSmirnoff::OESmirnoffVdw

    • OEMolSmirnoff::OESmirnoffInterVdw

    • OEMolSmirnoff::OESmirnoffCoulomb

  • The following classes, derived from the parent class OEInteractParams, have been added to create a set of force field parameters for a given molecule:

  • The OEFFParam namespace has been expanded to support SMIRNOFF force field torsion potential.

  • A new method, GetIterLimit, has been added that allows assessing the state of an OEOptimizer0.

  • Two new methods, GetIterLimit and GetTolerance, have been added that allow assessing the state of an OEOptimizer1.

  • Two new methods, GetIterLimit and GetTolerance, have been added that allow assessing the state of an OEOptimizer2.

Major bug fixes

Documentation changes

  • Theory documentation for SMIRNOFF has been added (see SMIRNOFF).

  • A new example program was written that demonstrated calculating energy and optimizing a single ligand in vacuum.

  • The following example programs have been corrected:

    • section_mmff_example

    • section_mmff_energy_example

    • section_mmff_interactions_example

    • section_mmff_complex_example

    • section_mmff_amber_example

    • section_mmff_subset_example

    • section_mmff_tor_example

    • section_mmff_amber_quat_example