[gmx-users] get 3 roation angles over time

marc.spencer at gmx.net marc.spencer at gmx.net
Fri Jan 1 09:02:11 CET 2010

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

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