Kankana,
You can stay with the default, you will still be in the same vibrational
state(s) as at 300 K as at 298 K, as well as within error tolerance and so
on.
That said, if this is heading into the world of publication or anything
more rigorous, make sure the temperature used is consistent: while
it doesn't matter from a (true) scientific perspective in this case, it's
good practice and rigorously correct in any event.
Proceed as you were.
Cheers,
Todd
On Fri, Dec 22, 2023 at 7:30 AM Kankana Bhattacharjee via AMBER <
amber.ambermd.org> wrote:
> Dear AMBER users,
>
> I am trying to compute the entropy of my protein-ligand complex using
> nmode module. So nmode default temperature is 298 K. But, my simulation is
> performed at 300 K. Should I have to change the temperature accordingly ya
> at 298 K is also fine ?
>
> Your suggestions would be highly appreciated.
>
> Thanks & Regards
> Kankana Bhattacharjee
> Ph.D. Scholar
> Department of Chemistry
> Ashoka University
> Sonipat, Haryana
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Received on Fri Dec 22 2023 - 08:00:02 PST
