[AMBER] Thermodynamic information of RISM

From: Eugene huh <eugeneh55.gmail.com>
Date: Mon, 1 Jul 2019 20:12:20 +0900

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+
      -TS_OH -TS_HO
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?

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?)

Thank you!

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Received on Mon Jul 01 2019 - 04:30:02 PDT