OEFF TK 2.1.0¶
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:
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.
Major bug fixes¶
- Theory documentation for SMIRNOFF has been added (see SMIRNOFF).
- A new program, Single ligand in vacuum, has been added that demonstrates calculating energy and optimizing a single ligand in vacuum.
- The following example programs have been corrected:
- Single ligand in vacuum
- Energy components of a single ligand in vacuum
- MMFF interactions of a single ligand
- Protein-ligand optimization with MMFF
- Protein-ligand optimization with MMFFAmber
- Optimizing a single ligand with fixed atoms
- Optimizing a single ligand torsions
- Optimizing rigid ligand in protein