[gmx-users] Re: extrapolating eigenvectors

[Vojtěch Spiwok]

It depends on what you want. If you have a protein
with the active site groove which is opening during
the dynamics and you want to model it even more
opened then this makes sence. You should check whether
your extrapolated structure is realistic by e.g.
Ramachandran plot, energy minimization etc.

Vojtech Spiwok
ICT Prague

PS: As far as I know, no other MD or even molecular
modelling and bioinformatics package has such thorough
assistence from their developers as GROMACS in this
list.

> Hi all,
> Does it make sense to extrapolate an eigenvector?
> I mean, if you have an eigenvector with an eigenvalue of 5, can you 
> project your pdb over that eigenvector with an eigenvalue of 10?
> Thank you very much in advance.
> With my best wishes,
> Ruben
>