Hi All,
On Mon, Nov 27, 2017 at 10:52 AM, Marcelo Andrade Chagas
<andrade.mchagas.gmail.com> wrote:
>
> I believe it could be done as a single script, but I prefer
> do by stages.
Yes! This is by far the best way to do things, particularly if you are
new to principal component analysis. When you understand exactly what
each line in the script is doing and why, it's more convenient to have
one monolithic script. When you don't, it's more beneficial by far to
do things in stages, as suggested by Marcelo. It not only aids in
understanding, but also make debugging far easier. Those new to PCA
may find this brief cpptraj tutorial helpful:
http://www.amber.utah.edu/AMBER-workshop/London-2015/pca/
-Dan
--
-------------------------
Daniel R. Roe
Laboratory of Computational Biology
National Institutes of Health, NHLBI
5635 Fishers Ln, Rm T900
Rockville MD, 20852
https://www.lobos.nih.gov/lcb
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Received on Mon Nov 27 2017 - 08:30:04 PST
