On Tue, Nov 24, 2015, Guqin Shi wrote:
>
> I used nmode() in NAB to calculate entropy for my complex. I got an output
> successfully but I didn't find any output template in Amber manual. So just
> to clarify, the *bold part* below is the *ENTROPY* I am looking for,
> right...? So what's that Cv...?
Yes: "S" is entropy, "Cv" is the heat capacity.
>
> If anybody knows reference or manual explaining NAB language and output in
> detail, can you let me know? Thanks a lot!
I'm afraid you'll have to rely on the 110 pages of explanation in
Chapters 36-41 of the 2015 Amber Reference Manual, or the source code
itself. Getting feedback from users on what is confusing helps us make
improvements.
....dac
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Received on Wed Nov 25 2015 - 07:30:03 PST
