[gmx-users] get 3 roation angles over time

[Tsjerk Wassenaar]

Hi Marc,

Which rotation angles? I suppose you mean the Euler angles, but then,
XYZ, XYX, ZYZ? I may be able to help. Contact me off list if you're
interested.

Cheers,

Tsjerk

On Fri, Jan 1, 2010 at 9:02 AM,  <marc.spencer at gmx.net> wrote:
> Dear Gromacs users,
>
> my system consists of two rigid bodies "a" and "b". The body "a" has no rotation or translation over time. Body "b" rotates and translates over time.
> For my system I got the initial structure as PDB file and a XTC trajectory.
> How do I get in any easy way from the XTC trajectory the three rotation angles of the rigid body "b" over time (someting like a 3 column output file) ?
>
> I already searched the gromacs mailinglist and I locked at the commands "g_rms", "g_rdf", "g_sorient", "g_chi", "g_confrms", "g_bundle" and "g_rmsf".
> But it seems that non of the commands really does what I want :( .
>
> Any help is welcome, thanks and a happy new year
> Marc
>
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-- 
Tsjerk A. Wassenaar, Ph.D.

Computational Chemist
Medicinal Chemist
Neuropharmacologist