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

  • OESmirnoffStretch

  • OESmirnoffBend

  • OESmirnoffTorsion

  • OESmirnoffOutOfPlane

  • OESmirnoffVdw

  • OESmirnoffInterVdw

  • 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:

  • OEStretchParams

  • OEBendParams

  • OETorsionParams

  • OEVdwParams

  • OEOutOfPlaneParams

• 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

• A memory leak in OEInterAdaptor has been fixed.

• A memory leak in OEAM1 has been fixed.

Documentation changes

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

• A new program, section_smirnoff_example, has been added that demonstrates 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