It is legitimate, and can be a good way to assess convergence between
independent trajectories. See e.g.:
http://pubs.acs.org/doi/abs/10.1021/ct400862k
http://pubs.acs.org/doi/abs/10.1021/jp4125099
Scripts for performing "combined PCA" with cpptraj are in supporting
information.
-Dan
On Mon, Apr 17, 2017 at 9:19 AM, George Tzotzos <gtzotzos.me.com> wrote:
> This is a general question regarding PCA.
>
> Is it legitimate to concatenate independent trajectories (same complex, receptor, ligand; same topologies) and then conduct PCA on the combined trajectory?
>
> Thanks in advance for any suggestions
>
> George
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--
-------------------------
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 Apr 17 2017 - 06:30:05 PDT
