Torsion Sampling

[jameseastwood]

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

[RiesBen]

@jameseastwood I somehow di dnot manage to link this to the PR, that closes this task. ... But there is now a new "task" in the project linked to the pr. shall we close this one then? :)

New Task: #20

[jameseastwood]

No problem, I linked them. Carry on with the PR, and it will close this issue when you merge the PR.