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: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 anOEOptimizer0
.Two new methods,
GetIterLimit
andGetTolerance
, have been added that allow assessing the state of anOEOptimizer1
.Two new methods,
GetIterLimit
andGetTolerance
, have been added that allow assessing the state of anOEOptimizer2
.
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