Title: Message
|
I
submitted this as a bug a few days ago...
bug
107
Thanks,
Jonathan
____________________________
Jonathan Moore,
Ph.D.
Research and Engineering Sciences - New Products
Core R&D
The Dow Chemical
Company
1702 Building, Office 300E
Midland, MI 48674 USA
Phone: (989)
636-9765
Fax: (989) 636-4019
E Mail: [EMAIL PROTECTED]
Hello GMXers
I am trying to extract coordinates for a number of different groups over
a trajectory using g_traj.
When I run g_traj with the -ng 16 option, I can only specify a single
group. I've tried for fewer or more groups, with no success, and I've tested
to see if it would ask for the next group when it was finished, but it
didn't.
It works fine when I use -com, but I need the full coordinates, not just
Centres of Mass. I could specify each single atom as a group, but that would
further increase the number of groups, and the post-processing, so I'm
wondering if there's a solution?
I'm running v3.3, but I've tried it with 3.31 as well.
Any hints?
Cheers
Jon Ellis
----------------------------------------
Jon Ellis
PhD Candidate, Thompson Group
Institute of Biomaterials and Biomedical
Engineering/Dept of Chemistry
University of Toronto
Lash Miller 147
(416) 978-6568
----------------------------------------
|
_______________________________________________
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
