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.spen...@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 > > -- > GRATIS für alle GMX-Mitglieder: Die maxdome Movie-FLAT! > Jetzt freischalten unter http://portal.gmx.net/de/go/maxdome01 > -- > gmx-users mailing list gmx-us...@gromacs.org > http://lists.gromacs.org/mailman/listinfo/gmx-users > Please search the archive at http://www.gromacs.org/search before posting! > Please don't post (un)subscribe requests to the list. Use the > www interface or send it to gmx-users-requ...@gromacs.org. > Can't post? Read http://www.gromacs.org/mailing_lists/users.php > -- Tsjerk A. Wassenaar, Ph.D. Computational Chemist Medicinal Chemist Neuropharmacologist -- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/mailing_lists/users.php
