On Wed, Apr 13, 2016, Amika Sood wrote:
>
> I am calculating entropy of a protein-ligand complex with Quasi-harmonic
> and single-trajectory approach. Is it calculating the entropy of the
> entire complex. I am new to QHA and it will be very helpful if you can
> suggest the appropriate literature to review to understand this method.
I agree that some literature references in the manual would be appropriate.
But, absent that, a Google search on "quasiharmonic analysis" will return
a number of good hits at the top of its list. Searching for "quasiharmonic"
in wikipedia is another good starting point.
...dac
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Received on Mon Apr 18 2016 - 05:00:04 PDT
