[gmx-users] how to analye a single structure (NMR or X-ray) by PCA?

Justin A. Lemkul jalemkul at vt.edu
Wed Mar 24 15:06:03 CET 2010

xi zhao wrote:
> Dear sir :
> I want to analye a collective motions of a single structure by PCA , for 
> example, how to choose reference structure using g_covar; how to show 
> its position in 2D-projection (conformational space)?
> thank you very much!

There have been several discussions on this topic (hint: search the list 
archive), one even in recent days:


Also, read g_covar -h for information about the algorithm.



Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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