Re: [AMBER] MMPBSA

From: Nisha Amarnath Jonniya <phd1601271002.iiti.ac.in>
Date: Mon, 18 Feb 2019 19:12:04 +0530

Thank you.

On Mon, 18 Feb 2019, 7:07 pm David A Case <david.case.rutgers.edu wrote:

> On Thu, Feb 14, 2019, Nisha Amarnath Jonniya wrote:
> >
> > I would like to know that Is it “Gibbs free energy” or would it be
> >‘Standard Gibbs Free Energy’? which we calculate via MMPBSA scheme.They
> >have different significance. Accordingly, the appropriate notation of G,
> >i.e. G or G(zero) must be used for our equations while mentioning.
>
> The estimates are indeed of standard free energies. Note that all the
> concentration dependence comes in the entropy term (assuming you have a
> reaction with different numbers of molecules for reactants and
> products), so be sure to include that part of the calculation.
>
> ....dac
>
>
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Received on Mon Feb 18 2019 - 06:00:05 PST
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