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
In general, rather than writing structural analysis shouldn't be something FE specific, but instead you plug in the trajectory to mdanaylsis/mdtraj and can somewhat forget that it's FE-related except for the alchemical regions. We're currently tagging sections via "bfactor", to label them as core/A/B/environment etc.
It would be useful to have an analysis module that generates useful plots for diagnosing "simulation health", like the one in yank .
It might helpful to include some of the analyses used in our manuscript on investigating sampling issues in barnase:barstar:
The text was updated successfully, but these errors were encountered: