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Fast way of computing the MBAR analytical error #532

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xiki-tempula opened this issue Jun 26, 2024 · 0 comments
Open

Fast way of computing the MBAR analytical error #532

xiki-tempula opened this issue Jun 26, 2024 · 0 comments

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@xiki-tempula
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Hi, I'm trying to optimise some order parameter and use the MBAR analytical error as a scoring function.
My current implementation involves running full MBAR calculation until convergence and get the analytical error, which is a bit slow as I need to run millions of MBAR calculations.
I know that the analytical error should converge much faster than the MBAR convergence. I wonder if I could get some advice on how to get the analytical error faster? Thanks.

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