[gmx-users] Fwd: Error bar in alchemical free energy calculation, alchemical_analysis
mrshirts at gmail.com
Tue Apr 18 20:46:59 CEST 2017
I'd take a look at the paper describing the tool:
On Tue, Apr 18, 2017 at 12:07 PM, Alex <alexanderwien2k at gmail.com> wrote:
> 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.
> Gromacs Users mailing list
> * Please search the archive at http://www.gromacs.org/
> Support/Mailing_Lists/GMX-Users_List before posting!
> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
> * For (un)subscribe requests visit
> https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or
> send a mail to gmx-users-request at gromacs.org.
More information about the gromacs.org_gmx-users