[AMBER-Developers] Fwd: Any similar problem in your mbar output files?

From: Ray Luo <rluo.uci.edu>
Date: Tue, 20 Oct 2020 09:48:56 -0700

Hi Dave and Taisung,

My student did a thorough analysis and found RMSE is 0 kcal/mol if you
look at the right places.

All the best,
Ray Luo, Ph.D.
Professor of Structural Biology/Biochemistry/Biophysics,
Chemical and Materials Physics, Chemical and Biomolecular Engineering,
Biomedical Engineering, and Materials Science and Engineering
Department of Molecular Biology and Biochemistry
University of California, Irvine, CA 92697-3900
---------- Forwarded message ---------
From: Edward King <eking2.uci.edu>
Date: Tue, Oct 20, 2020 at 4:13 AM
Subject: Re: Any similar problem in your mbar output files?
To: Ray Luo <rluo.uci.edu>
Both AMBER16 and18 runs show consistent EPtot and MBAR energies, there
is 0 RMSE. The data is in /home/edward/mbar_energy_count. Screenshot
of AMBER18 with correct energies attached.

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Received on Tue Oct 20 2020 - 10:00:03 PDT
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