Hi,
On Fri, May 27, 2016 at 2:31 PM, Daniel Roe <daniel.r.roe.gmail.com> wrote:
> Unfortunately neither is possible at the moment. #2 is on my to-do
I've just had a look at the ptraj code and it appears the SSR/SST
value is just derived from pseudo-F (pSF) like so:
SSRSST = pSF*(ClusterCount-1)/(PointCount-ClusterCount+pSF*(ClusterCount-1));
So you actually have all the information you need to determine SSR/SST.
-Dan
> list but I don't really have a time frame yet. In the meantime you can
> use DBI, pseudo-F, and cluster silhouettes to evaluate the results of
> clustering from cpptraj.
>
> -Dan
>
>>
>> I can use both AmbertTools13 and 14. Any help will be greatly appreciated.
>> Cheers
>>
>> --
>> Francesco Gentile
>> PhD Student, Biophysics
>> CCIS 3-215, Department of Physics
>> 7-112, Li Ka Shing Centre for Health Research Innovation
>> University of Alberta, Edmonton, AB T6G 2E1
>> Canada
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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)
--
-------------------------
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 Mon Jun 06 2016 - 13:00:02 PDT
