You signed in with another tab or window. Reload to refresh your session.You signed out in another tab or window. Reload to refresh your session.You switched accounts on another tab or window. Reload to refresh your session.Dismiss alert
If there are partial charges present on the OFF molecule use them directly (i.e. don't generate new charges)
Unless these partial charges are zeroed, in which case silently re-generate them.
From recent discussions (alchemiscale meeting ~ month ago) it seems like folks are a bit wary about the idea of this being done silently. Indeed the latter behaviour caught me out whilst I was trying to debug something else lately.
Would folks be interested in either:
Making using pre-defined charges something you need to pass an explicit kwarg for?
Being rather noisy about what's going on (something higher level than logger.debug)?
The text was updated successfully, but these errors were encountered:
Currently SystemGenerator does the following:
From recent discussions (alchemiscale meeting ~ month ago) it seems like folks are a bit wary about the idea of this being done silently. Indeed the latter behaviour caught me out whilst I was trying to debug something else lately.
Would folks be interested in either:
The text was updated successfully, but these errors were encountered: