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With Replacing a30 and a31 in openff_unconstrained-1.3.0 with Frostt99 parameters (as starting point) and running the following fits
refit using all the targets (td + opt + vib freq)
refit with only opt_geo targets
refit with only vib_freq targets
refit with only td targets
refit with td+opt_geo targets
test fit with a child parameter for a30
a30b *=[#16X4]=*initial value for angle parameter as 125 degrees, and k same as a30 (140)
Fits in progress, most of them crossed five iterations and obj. function values are converging, parameter values at the last iteration as of now (will update after the runs complete)
Initial values | td+opt+vib | opt | vib freq | td | td+opt | td+opt+vib + child | |
Frostt99 | 1 | 2 | 3 | 4 | 5 | 6 | |
a30, angle | 109.5 | 113.3 | 109.9 | 114.6 | 109.6 | 113.1 | 112.5 |
a30, k | 140.0 | 147.1 | 162.7 | 165.2 | 95.9 | 139.7 | 173.2 |
a31, angle | 109.5 | 107.7 | 102.0 | 113.9 | 110.8 | 107.5 | 109.9 |
a31, k | 120.0 | 122.8 | 150.9 | 205.0 | 35.3 | 117.7 | 117.5 |
a30b, angle | 125.0 | 123.1 | |||||
a30b, k | 140.0 | 177.2 |
*angle in degrees, k in kcal/mol/rad^2