Re: [AMBER] Thermodynamic information of RISM

From: Tyler Luchko (Lists) <"Tyler>
Date: Mon, 1 Jul 2019 10:09:15 -0700

Hi Eugene,

Please see below.

> On Jul 1, 2019, at 4:12 AM, Eugene huh <> wrote:
> Hi, I'm using the 3D-RISM
> The following thermodynamic information was obtained through 3D-RISM
> (---entropicDecomp --polarDecomp).
> |rism_-TS [kcal/mol] Total -TS_O -TS_H1 -TS_Na+
> rism_-TS 2.80382816E+002 1.90618859E+002 7.95879556E+001
> 4.73056033E+000 3.93807232E+000 1.50736867E+000
> Q1. In [kcal/mol], does 'mol' mean 1 mol of solute?

The ‘mol’ mean 1 mol copies of the system. You should think of it as an energy density. In this case, it is the change in -TS for a single solute at infinite dilution, multiplied by Avogadro’s number.

> Q2. When -TS_O and -TS_H1 are water, does the 'H1' energy value mean for
> the two H atoms?
> (Is the value of two hydrogen atoms already considered?)

-TS_H1 is the combined contribution from both water hydrogens. However, the contributions of the oxygen and hydrogen can’t really be separated, so the total value is what is most important.

Hope this helps,

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Received on Mon Jul 01 2019 - 10:30:02 PDT
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