Fitting TIG* parameters

Fit 0

Input FF:

Parameters to optimize:

• ['TIG0', 'TIG1a', 'TIG1b'] - General torsions

• ['TIG1c', 'TIG1d', 'TIG2', 'TIG3', 'TIG4', 'TIG5a', 'TIG5b', 'TIG6', 'TIG7', 'TIG8'] - interpolated

Targets:

1. 'Fragment Stability Benchmark'

2. 'OpenFF Gen 2 Torsion Set 1 Roche 2'

3. 'OpenFF Gen 2 Torsion Set 2 Coverage 2'

4. 'OpenFF Gen 2 Torsion Set 3 Pfizer Discrepancy 2'

5. 'OpenFF Gen 2 Torsion Set 4 eMolecules Discrepancy 2'

6. 'OpenFF Gen 2 Torsion Set 5 Bayer 2'

7. 'OpenFF Gen 2 Torsion Set 6 Supplemental 2'

8. 'OpenFF Group1 Torsions'

9. 'OpenFF Group1 Torsions 2'

10. 'OpenFF Group1 Torsions 3'

11. 'OpenFF Rowley Biaryl v1.0'

12. 'OpenFF Substituted Phenyl Set 1'

13. 'OpenFF-benchmark-ligand-fragments-v1.0'

14. 'SMIRNOFF Coverage Torsion Set 1'

Total number of targets excluding Lim Mobley benchmarks = 2746

QCA tdr_objects to exclude are in this file

Fit 1

Input FF:

Without excluding the in-ring torsions

Parameters to optimize:

• ['TIG0'] - General torsion

• ['TIG1c', 'TIG1d', 'TIG2', 'TIG3', 'TIG4', 'TIG5a', 'TIG5b', 'TIG6', 'TIG7', 'TIG8'] - interpolated

Targets: same as in Fit 0