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Replacing t43, t44, t45 with an interpolated torsion parameter for the smarts pattern: “[*:1]~[#6X3:2]~[#6X3:3]~[*:4]” and This fitting this FF is fit to 170 targets from 14 datasets (listed below under fit0) that has have a dihedral that matches this pattern. The objective function value is compared to the zeroth iteration of various other FFs and fits:
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Torsion ID | Avg. abs(QM - MM_fit0) kcal/mol | Avg. abs(QM - MM_fit3) kcal/mol | Avg. abs(QM - MM_1.3.0) kcal/mol | Chemical Structure | QM-MM relative energies | |
|---|---|---|---|---|---|---|
573 | {'tid': '2703638', 'assigned_params': {'fit0': 'TIG3', 'fit3': 'TIG3p', 'openff_unconstrained-1.3.0': 't48'}} | 5.264862 | 4.419863 | 4.908392 | ||
121 | {'tid': '2703078', 'assigned_params': {'fit0': 'TIG2', 'fit3': 'TIG2r', 'openff_unconstrained-1.3.0': 't77'}} | 5.694254 | 6.126509 | 6.142370 | ||
832 | {'tid': '4269709', 'assigned_params': {'fit0': 'TIG3', 'fit3': 'TIG3p', 'openff_unconstrained-1.3.0': 't43'}} | 6.086503 | 8.061331 | 6.024023 | ||
812 | {'tid': '21272420', 'assigned_params': {'fit0': 'TIG4', 'fit3': 'TIG4p', 'openff_unconstrained-1.3.0': 't47'}} | 6.263980 | 6.102699 | 6.772570 | ||
532 | {'tid': '19953581', 'assigned_params': {'fit0': 'TIG3', 'fit3': 'TIG3p', 'openff_unconstrained-1.3.0': 't43'}} | 6.369817 | 7.591619 | 5.529416 |
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