Re: [AMBER] MMPBSA

From: David A Case <david.case.rutgers.edu>
Date: Mon, 18 Feb 2019 07:55:49 -0500

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 - 05:00:02 PST
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