[gmx-users] Fwd: Error bar in alchemical free energy calculation, alchemical_analysis

[Michael Shirts]

I'd take a look at the paper describing the tool:
http://dx.doi.org/10.1007/s10822-015-9840-9.


On Tue, Apr 18, 2017 at 12:07 PM, Alex <alexanderwien2k at gmail.com> wrote:

> Any idea please !
> Thanks
> Alex
>
> ---------- 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,
> alchemical_analysis
> 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.
>
> Regards,
> Alex
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