Re: [AMBER-Developers] reposting: MBAR problem/bug that should be looked at

From: <>
Date: Mon, 19 Oct 2020 11:45:16 -0400

Hi Dave,


               This is from the file
~test/cuda/gti/ligand/md_SC_NVT_MBAR.o.DPFP (~line #357) in the released
version (clambda=0.3). I didn't seen any discrepancy here. I re-ran it
and didn't see anything wrong either. We may need the user's input files to
reproduce the "bug".






-----Original Message-----
From: David A Case <>
Sent: Monday, October 19, 2020 8:24 AM
Cc: Taisung Lee <>; Darrin York <>;
Adrian Roitberg <>
Subject: reposting: MBAR problem/bug that should be looked at


I tried a couple of months ago to raise this issue, but got no response.

I've created a gitlab issue in hopes that will raise visibility:




It could be a false alarm, but it would be helpful if the free-energy gurus
could just look at some of their outputs to see if Ulf's report matches what
you see. Try re-running a system you already have with

Amber16 to see if you indeed get different results.


We don't want to have a situation where people claim (rightly or

wrongly) that Amber FEP results are not correct.



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Received on Mon Oct 19 2020 - 09:00:02 PDT
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