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Targets: same as in Fit 0
Fit 2
Breaking up the interpolated parameters into single, aromatic and double (wherever possible) bond general torsion terms. Naming these as extensions of earlier TIG parameters appended by p, q, r for single, aromatic and double bonds repsectively. Wherever a carbonyl carbon is implied on the central bond there are no central double bonds, so not all parameters will have ‘r' extension. Excluding the high torsion barrier filters TIG1a, 1b so that double and aromatic bonds won’t get filtered.
Input FF:
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Parameters to optimize:
['TIG0', ‘TIG1cp', ‘TIG1cq', ‘TIG1dp', ‘TIG1dq', ‘TIG1dr', ‘TIG2p', ‘TIG2q’, ‘TIG2r’, ‘TIG3p’, ‘TIG3q’, ‘TIG3r’, ‘TIG4p’, ‘TIG4q’, ‘TIG4r’, ‘TIG5ap’, ‘TIG5aq’, ‘TIG5bp’, ‘TIG5bq’, ‘TIG5br’, ‘TIG6p’, ‘TIG6q’, ‘TIG6r’, ‘TIG7p’, ‘TIG7q’, ‘TIG7r’, ‘TIG8p’, 'TIG8q’ ]
Targets: same as in Fit 0