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Diffrence between FEP and BAR in post-treatment of alchemical calculation

Open shradheyagupta opened this issue 1 year ago • 1 comments

What is the distinction between the 'FEP' and 'BAR' estimation methods used in post-treatment alchemical analysis? Why are there two different calculation method provided, and which one is more effective in prediction? Also, which of the two methods, 'FEP' or 'BAR', is equivalent to ParseFEP's BAR provided in VMD?"

shradheyagupta avatar Jan 27 '24 22:01 shradheyagupta

Generally BAR estimator yield smaller statistical error.

fhh2626 avatar Jan 28 '24 03:01 fhh2626