[gmx-users] Fwd: Error bar in alchemical free energy calculation, alchemical_analysis
alexanderwien2k at gmail.com
Tue Apr 18 20:08:35 CEST 2017
Any idea please !
---------- Forwarded message ----------
From: Alex <alexanderwien2k at gmail.com>
Date: Sun, Apr 16, 2017 at 11:29 AM
Subject: Error bar in alchemical free energy calculation,
To: gmx-users at gromacs.org
Dear gromacs user,
I was wondering how error bar in relative binding free energy calculation
is estimated? I mean the thermodynamic integration (TI) method using the
alchemical_analysis python tools.
Any reference also would be highly appreciated.
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