Hi,
The translational and orientational entropy density are in fact
multiplied by temperature (as indicated by the final units). Hope this
helps,
-Dan
On Mon, Nov 15, 2021 at 5:19 AM Umesh Roy <umesh24crp.gmail.com> wrote:
>
> Dear AMBER Community members,
> I have a query about the entropy calculations, using GIST, as
> mentioned in the cpptraj
> <https://amber-md.github.io/cpptraj/CPPTRAJ.xhtml#toc-Subsection-11.35>. It
> is stated that
>
> 1. [dTStrans] First order translational entropy density in units of
> kcal/mole/Å3
> 2. [dTSorient] First order orientational entropy density in units of
> kcal/mole/Å3
>
>
> I would to like know whether the above two terms are multiplied by the
> temperature of the system. If it is so, these two terms represent the
> entropic contributions to the free energy, not the entropy. Any response
> from the Amber Community would be highly appreciated.
>
>
> Thank you.
>
> Umesh
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Received on Wed Dec 01 2021 - 08:30:02 PST
