HI,
You can consult the following paper by shao et al J. Chem. Theory Comput.,
2007, 3 (6), pp 2312–2334, to learn about various clustering methods and
their pros and cons.
Best Regards
[image: photo]
Elvis Martis
Ph.D. Student (Computational Chemistry)
at Bombay College of Pharmacy
A Kalina, Santacruz [E], Mumbai 400098, INDIA
W www.elvismartis.in <
https://webapp.wisestamp.com/www.elvismartis.in>
Skype. adrian_elvis12 <
https://webapp.wisestamp.com/#>
<
http://www.linkedin.com/in/elvisadrianmartis/>
On 14 December 2016 at 21:43, Thomas Pochapsky <pochapsk.brandeis.edu>
wrote:
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> Hi, I have ten best-fit structures of my enzyme extracted from long
> dynamics tracks; the structures are solvated and have ions for charge
> neutralization. I want to identify the most representative structure in
> the group of ten; what is the best way to do this with cpptraj?
>
> Thanks,
>
> TCP
>
>
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Received on Wed Dec 14 2016 - 08:30:04 PST
