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Objective fn. | Full |
Fit 0: TIG* | 5.4766E+03 |
Fit 1: TIG* without filtering ring-torsions | 5.4807E+03 |
Fit 2: non-interpolated with 2 phases | 3.0181E+05 |
Fit 3: non-interpolated with 1 phase | running |
Chaya’s dataset only using fit0-FF | 3.2455E+02 |
OpenFF_1.3.0 (Iter 0 on TIG dataset) | 5.9620e+03 |
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9620E+03 | |
Iter 0 with CN, or CC central bonds only | |
CN only TIGs [1a, 1c, 1d, 2, 6, 7, 8] + [t43, 44, 45] | 5.4844E+03 |
CC only TIGs [0, 1b, 3, 4, 5a, 5b] + [t69, 69a, 76, 77, 78] | 5.8771E+03 |
Fit0 is better than 1.3.0 from the objective function values in the above table. Among CN and CC central bonds, CN has a lower objective function value and thus effect of CC is more dominant on the overall objective function.
Some of the better looking TD curves are:
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