On Thu, Feb 11, 2016 at 10:34 AM, Aronica, Pietro <
pietro.aronica07.imperial.ac.uk> wrote:
> Hello,
> I wanted to perform quasi-harmonic calculations of an interaction I have
> to estimate the entropy. I have been told that in order for this to work
> properly, the simulation needs to be of at least a certain length. I've
> also been told that this issue had been discussed on the mailing list
> before, but I have failed to find relevant information, just hints, and the
> tutorials are rather vague on the subject. Where can I find exact
> information on how quasi-harmonic calculations ought to be run?
>
​Journal articles. There seem to be some promising hits on Google Scholar:
https://scholar.google.com/scholar?hl=en&q=quasi-harmonic+entropy&btnG=&as_sdt=1%2C5&as_sdtp=
It may also take some amount of "try it and see" (e.g., in terms of how
many frames to include, etc.).
HTH,
Jason
--
Jason M. Swails
BioMaPS,
Rutgers University
Postdoctoral Researcher
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Received on Thu Feb 11 2016 - 09:00:04 PST
