as far as I know g_angle calculates the distribution of a dihedral angle. But I need the values of the dihedral (all the values from the trajectory).
Thank you very much in advance! Yours Sincerely, Nikaustr On 9/16/07, David van der Spoel <[EMAIL PROTECTED]> wrote: > > Mykola Rozhok wrote: > > Hello! > > > > I have a .pdb structure: > > > > H2N-CH2-COOH > > > > H > > | > > H-N-C-C-O-H > > | | " > > H H O > > > > and want to calculate 2 dihedral angles: > > > > H-N-C-C > > > > and > > > > N-C-C-O > > > > I have a .trr file and a .tpr file. Can I calculate those two dihedrals > > as a function of time using GROMACS? > > > g_angle -h > > > Thank you very much in advance! > > > > Yours Sincerely, > > Nikaustr > > > > > > ------------------------------------------------------------------------ > > > > _______________________________________________ > > gmx-users mailing list [email protected] > > http://www.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 [EMAIL PROTECTED] > > Can't post? Read http://www.gromacs.org/mailing_lists/users.php > > > -- > David van der Spoel, Ph.D. > Molec. Biophys. group, Dept. of Cell & Molec. Biol., Uppsala University. > Box 596, 75124 Uppsala, Sweden. Phone: +46184714205. Fax: +4618511755. > [EMAIL PROTECTED] [EMAIL PROTECTED] http://folding.bmc.uu.se > _______________________________________________ > gmx-users mailing list [email protected] > http://www.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 [EMAIL PROTECTED] > Can't post? Read http://www.gromacs.org/mailing_lists/users.php >
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