[gmx-users] Re: Projecting on Eigen vector

Vojtěch Spiwok Vojtech.Spiwok at vscht.cz
Wed Apr 5 09:43:09 CEST 2006

> Hi gmxions,
>         I have found out the eigen vectors computed of from a protein’s
>         simulation. Now I want to project
> coordinates of entire simulation on to eigen vectors to see the
> collective , anharmonic motion of that protein.
> And doing so for wild and mutant protein, I expect to trace the reason
> for catalytic efficiency of the proteins in question between its wild
> and mutant form. Am I Techniquely sound right here? Otherwise eigen
> vectors compuations is for any other different purpose ? 
> With thanks !
> B.Nataraj
Dear Raja

First, there might be some problems as the topology
of the mutant is different. I also sugest to look
at projection of mutants' dynamics on WTs' eigenvectors
as well as WTs' dynamics on mutants' eigenvectors.


More information about the gromacs.org_gmx-users mailing list