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
Currently, calculation repeats (i.e multiple runs of the solvent leg of an RBFE calculation) are combined by taking the average with the uncertainty calculated by propagating the standard deviation of each legs estimates, which does not use the free energy estimator (MBAR) error at all. Instead, would it not be better to combine the independent estimates using an uncertainty-aware method like inverse-variance weighting which becomes the average when the variances are equal. In this case the repeats which have the lowest variance will contribute more to the estimate.
reacted with thumbs up emoji reacted with thumbs down emoji reacted with laugh emoji reacted with hooray emoji reacted with confused emoji reacted with heart emoji reacted with rocket emoji reacted with eyes emoji
Uh oh!
There was an error while loading. Please reload this page.
-
Currently, calculation repeats (i.e multiple runs of the solvent leg of an RBFE calculation) are combined by taking the average with the uncertainty calculated by propagating the standard deviation of each legs estimates, which does not use the free energy estimator (MBAR) error at all. Instead, would it not be better to combine the independent estimates using an uncertainty-aware method like inverse-variance weighting which becomes the average when the variances are equal. In this case the repeats which have the lowest variance will contribute more to the estimate.
Beta Was this translation helpful? Give feedback.
All reactions