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".
Taisung
-----Original Message-----
From: David A Case <david.case.rutgers.edu>
Sent: Monday, October 19, 2020 8:24 AM
To: amber-developers.ambermd.org
Cc: Taisung Lee <taisung.gmail.com>; Darrin York <Darrin.York.rutgers.edu>;
Adrian Roitberg <roitberg.ufl.edu>
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:
<https://gitlab.ambermd.org/amber/amber/-/issues/162>
https://gitlab.ambermd.org/amber/amber/-/issues/162
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.
...thx...dac
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