Hi,
This slipped under the radar - sorry for the delay.
If you want to project a set of coordinates along eigenvectors
generated from another set of coordinates, you need to read in the
previously generated modes with 'readdata', then you can use the
'project' command. You'll have to be careful to ensure that the atoms
you select with 'projection' correspond as closely as possible to the
atoms used to generated the original eigenvectors and that the
coordinates are treated in a similar fashion (i.e. if you originally
did an rms-fit to remove global translation rotation, do that for the
new coordinates as well).
Hopefully I've understood correctly and that this helps (a couple months late!).
-Dan
On Mon, Oct 16, 2017 at 12:14 PM, Alireza Tafazzol
<atafazzol.ucdavis.edu> wrote:
> Hi Dan,
>
> I want to project trajectories of one simulation to principal components of
> another simulation using CPPTRAJ. I know that I should do a cross product
> instead of a dot product (command 'projectection') but I'm not sure how I
> can do it in CPPTRAJ ???
>
> To clarify more, I want to project trajectories of a whole protein
> simulation to PCs of another separate simulation which was done only on
> one/two chain/s of that protein.
>
> Thanks for your help,
> Ali
> -------------
> Alireza Tafazzol
> PhD Student, BMEGG
> University of California, Davis
> https://www.linkedin.com/in/tafazzol
>
--
-------------------------
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 Thu Feb 01 2018 - 06:30:04 PST
