Fitting torsions to small molecules

Background

OpenFF force field torsion parameters are fit to torsion drive profiles of molecules in the training set. Many of these molecules are quite large, meaning that the contribution of the torsional rotation to the final energy may be confounded by substantial non-bonded interactions. A new dataset of smaller molecules generated systematically by combining functional groups has been generated.

Additional reading on the dataset generation is here:

Generation of simple molecule set using Constructure

Goal

Fit torsion parameters to these smaller molecules and benchmark whether performance has improved.

To do