[gmx-users] calculate the orientation of a group

[David Haubertin]

Hi all,

I would like to calculate the orientation of a group in my simulation
and cant figure out how to do it.

I have a protein in a membrane, a large part of this protein is in the
solvent and has a rigid-body like motion. I'd like to characterise that
motion by let's say monitoring the evolution of the principal axis of
inertia.

I thought about g_gyrate, but could only retrieve moments of inertia,
not the proper axis.

I then thought about g_dipole, but it crashes when I ask for a subgroup.

Any thoughts on that?

Thanks in advance

David


-- 

        David HAUBERTIN            Tel : (+33) 1 69 08 28 63
        Commissariat à l'Energie Atomique -  Centre de Saclay
        Bat. 528 - DSV/DBJC/SBFM - 91191 Gif-sur-Yvette Cedex
        email : dyh at cea.fr