Adds inputs for optimisations against a modified version of the openff-1.0.0 force field which contains an additional target VdW parameter type for alpha hydrogens next to a carbonyl carbons (specifically in ketones and amides).
Currently the main focus is on exploring whether the addition of this extra parameter remedies the density of ketones being degraded after and during the optimisations.
Todos
[ ] Run this optimization on LILAC and analyze results
Description
Adds inputs for optimisations against a modified version of the
openff-1.0.0force field which contains an additional target VdW parameter type for alpha hydrogens next to a carbonyl carbons (specifically in ketones and amides).Currently the main focus is on exploring whether the addition of this extra parameter remedies the density of ketones being degraded after and during the optimisations.
Todos
Status