Implement correlated dihedrals

[ghutchis]

The BOKEI paper (https://doi.org/10.1039/C9CP06688H) shows the success of using correlated dihedral information.

• [ ] Consider how to implement correlated dihedrals as a weak prior (e.g., πBO)
• [ ] Consider implementation using constrained EI (e.g., adapting KEI from paper)
• [ ] Gather more distributions from conformer set

[ghutchis]

One thought would be to draw from the correlated dihedrals during initial points (e.g., assign dihedral 1 and 2 from the 2D probability density). Do that for 5-10 points.

That will help draw from the regions of high probability.

Then add constraints to avoid the regions of low probability / high energy (e.g., steric clashes)