Type
System sampling check
Question
Is phase space well sampled?
How
Minima sampled ~60%
Tool
MDA + rdkit
Note
Ideally what you should be looking at here is a combination of the solvent, vacuum, and complex differences and the variation in dihedral sampling across lambda states. I.e. is there a major change happening in my transformation that isn't being sampled across all states -- @IAlibay