Oliver Beckstein
Oliver Beckstein
In order to re-use MDAnalysis analysis classes, I suggest to change the EnsembleAnalysis run method so that it *either* just runs `_single_Universe()` *or* does the per-frame loop. The idea is...
Maybe have not implemented methods raise NotImplementedError and try/except? not sure if this is a good pattern…
I am not sure how much work will get done on this PR. I converted it to draft so that we have something to look at when we think about...
Ok, yes, ... did we really start in the 4.5 days???
Do you have time to fix the FF file?
Moved to later milestone... we survived with this bug for the last 4 years so fixing it cannot be _that_ urgent.
The way I see it, as soon as we document it, we don't have to implement it. I'd rather look at it the opposite way than you: we never promised...
But yes, we should fix the ion names. That also means that someone needs to write a test for it etc. We leave the issue open but it’s low priority...
Was this part of the PR #39 ?
@ianmkenney how easy is it to continue FEP windows from the CPT of the NPT equilibration?