On Mon, Jul 03, 2017, Ramin Salimi wrote:
>
> I would want to know HOW exactly to employ PCA in cpptraj to find the entropy.
Search for the term "quasiharmonic" in the Amber 2017 Reference Manual.
There is an example on p. 661 and more information on p. 669. (I agree that
this is hard to find if you don't know the right word to search for.)
....dac
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Received on Mon Jul 03 2017 - 05:30:03 PDT
