Hi,
Check the 'trajout' keyword of the 'modes' analysis command (Amber 15
manual section 29.13.3, pp 615-616) and the example therein.
Hope this helps,
-Dan
On Tue, Aug 4, 2015 at 4:55 PM, anu chandra <anu80125.gmail.com> wrote:
> Dear Amber users,
>
> I am trying to do PCA analysis with CPPTRAJ programs following the
> description provided in the amber mail-list archive
> http://archive.ambermd.org/201404/0243.html. I just have quick query here,
> how can I extract coordinates showing the dynamics corresponding to the top
> principle mode ( ie top eigenvector) while doing the PCA analysis in
> CPPTRAJ?
>
>
> Many thanks in advance
>
> Anu
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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 Tue Aug 04 2015 - 19:30:02 PDT
