On Wed, 2006-08-02 at 13:50 +0100, Una Bjarnadottir wrote: > Dear users, > > I want to use the -sel option in g_hbond and selected three hydrogen > bonds to analyse. I choose the atom number according to the .gro file > used to make the index file which had the > [ selected atoms] > 20 21 24 > 25 26 29 > 34 35 37 > as it says in the manual: Donor Hydrogen Acceptor: When running the > g_hbond with the -sel option and chose my group it always comes > segmentation fault but it ran when I didn't use the -sel option and > calculated the number of hydrogen bonds as a function of time. > Is this a bug or is it something wrong with how I made the .ndx file? >
I think that in recent versions of g_hbond the -sel option does not work at all. I don't know if it ever worked. It is a known bug. You will have to find another way of doing your analysis or fix the bug yourself, the latter being far from trivial I think. /Erik > Best regards, Una Bjarnadottir > _______________________________________________ > gmx-users mailing list [email protected] > http://www.gromacs.org/mailman/listinfo/gmx-users > 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 -- Erik Marklund, PhD Student, Molecular Biopcysics group, Dept. of Cell and Molecular Biology, Uppsala University. Husargatan 3, Box 596, 75124 Uppsala, Sweden phone: +46 18 471 4537 fax: +46 18 511 755 [EMAIL PROTECTED] _______________________________________________ gmx-users mailing list [email protected] http://www.gromacs.org/mailman/listinfo/gmx-users 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
