v0.2.0 April 2020¶
Constraints were refactored out of the geometry optimization cube. This allows for more geometry optimization options, including fixing only the relevant torsion in the torsion drive floes.
Psi4 QM SMARTS Torsion Scan is a new floe which uses the SMARTSMapCube from snowball to tag atoms in a torsion using a SMARTS pattern rather than indices.
The torsion floes were updated to use new constraint cubes, meaning only the torsion being scanned is held fixed. Additionally, the Psi4 QM Torsion Scanning floe was renamed Psi4 QM Atom Indices Torsion Scanning to distinguish from the SMARTS based torsion floe. Similarly, The Psi4 QM Geometry Optimization, Psi4 QM Conformer Ensemble, and Psi4 Local Minima Search floes were updated to use the new constraint cubes.
The following cubes have been added in order to increase the variety of constraints which can be applied during optimizations
- Psi4 Constrain All Torsions assigns constraints to fix all torsions in a molecule.
- Psi4 Assign Constraints generates constraints for the tagged atoms in a molecule. The current implementation supports distances (two tagged atoms) or dihedral torsions (four bonded atoms)
- Tag atoms by Indices allows the user to tag atoms based on indices, this allows us to replicate the old torsion drive floe.
- Torsion Scan Report Cube generates a floe report showing MM and/or QM torsion scans.
The ability to constrain all torsions was removed from the Psi4 Geometry Optimization to allow for more general optimization parameters
- Psi4 Torsion Driver was removed, the torsion scan floes have been updated to use the snowball torsion scan cube instead.