Re: [AMBER] Fwd: Entropy value in MM/GBSA calculation

From: Liao via AMBER <amber.ambermd.org>
Date: Sun, 24 Jul 2022 08:45:19 -0500

To confirm that I remember MMGBSA.py should be showing dH results and dG results, and you can tell from their difference whether the entropy part is TdS or -TdS. Hope this helps.

Sent from my iPhone

> On Jul 24, 2022, at 1:28 AM, SATYAJIT KHATUA via AMBER <amber.ambermd.org> wrote:
>
> ´╗┐Anything, anyone?
>
> With regards,
> Satyajit Khatua
>
> ---------- Forwarded message ---------
> From: SATYAJIT KHATUA <satyajitkhatua09.gmail.com>
> Date: Sat, Jul 23, 2022 at 1:45 PM
> Subject: Entropy value in MM/GBSA calculation
> To: AMBER Mailing List <amber.ambermd.org>
>
>
> Hi,
>
> I have a simple question regarding the calculated quasi-harmonic entropy
> term in binding free energy calculation using MM/GBSA. Is it the value of
> *TdeltaS* or *-TdeltaS?*
>
> With regards,
> Satyajit Khatua,
> Research Scholar,
> Department of Chemistry,
> IIT Kharagpur, Kharagpur-721302
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber


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Received on Thu Aug 04 2022 - 13:36:49 PDT
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