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:
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