Page Comparison

Note: This post will be moved to Force Field / FF releases / Parsley minor release(s) once it is ready to be shared.

Fitting Data and Results

• Fitting targets: 2nd generation training sets (link for the details of the training set generation scheme: http://doi.org/10.5281/zenodo.3777278)

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: Based solely on my intuition without no strong evidence, RC2 angle k values for the angle terms(doesn’t change much from 1.1.0 during the optimzation) seem physical; 400kcal/mol/radian² for angle seems too large compare to other angle k values. Final gradients for the angle k values are also higher in RC1 (a6: 5.580e+00 , a15 : 4.750e+00) compared to the gradients in RC2 (a6: 1.599e+00 , a15 : 1.391e+00)

: bond/ angle coverage check? (Wed or later today) -> origin of large k value for a15 (Wed or later today)

: QM vs. MM scatter plot comparison? (Wed or later today)

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• Torsion terms with significant different final k values between RC1 and RC2:

  • t146, t147: 6 periodicities

  • t15 ([*:1]-[#6X4;r3:2]-@[#6X4;r3:3]-[*:4]), t16 ([#6X4;r3:1]-[#6X4;r3:2]-[#6X4;r3:3]-[*:4]): in-ring rotation

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(3) v1.2.0-RC1 vs. v1.2.0-RC2: WRMSE and check if specific improvement in certain functional groups shown in RC2 is also found in RC2 (Wed or later today)