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 Mon Nov 15 2021 - 02:30:02 PST
