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Taking these optimized forcefields (optimized only the newly introduced parameters, rest all torsion parameter values remain the same as 1.3.0), performance on the benchmark set of molecules is evaluated using Lim and Hahn’s set of scripts. The resulting plots are added below and the key takeaways are:
1.3.0 is better in TFD when compared to 1.2.0, and fit4, fit4.1
1.2.0 is slightly better in ddE, 1.3.0, fit4, fit4.1 almost coincide
1.2.0 is better in rmsd, followed by 1.3.0. Fits 4 and 4.1 are closer to each other, no significant difference
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