Hi,
The pseudo-F calculation is not yet in the released version of
cpptraj, but it has been in the development version for some time. It
might possibly be released as part of an update. You could *maybe*
calculate it manually but it would take quite a bit of scripting. You
would need to manually calculate the centroid for each cluster and a
centroid for all clusters (doing rms-fitting as necessary if that is
your distance metric), then calculate the between-group and
within-group sum of squares for each cluster. If for some reason you
really need the pseudo-F statistic right away you'll have to use
clustering in ptraj for now.
-Dan
On Thu, Dec 18, 2014 at 3:54 PM, Jonathan Gough
<jonathan.d.gough.gmail.com> wrote:
> Dear All,
>
> Is there a way to compute the pseudo F-statistic
> (pSF), as per J. Chem. Theory Comput., Vol. 3, No. 6, 2007,
> when clustering in cpptraj?
>
> Thanks
> Jonathan
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--
-------------------------
Daniel R. Roe, PhD
Department of Medicinal Chemistry
University of Utah
30 South 2000 East, Room 307
Salt Lake City, UT 84112-5820
http://home.chpc.utah.edu/~cheatham/
(801) 587-9652
(801) 585-6208 (Fax)
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Received on Fri Dec 19 2014 - 09:00:02 PST
