Dear Tsjerk, Thanks for your suggestion. I tried changing the box values, and it still give a deviation, so I have filed a bug report.
Best regards, Soren -----Original Message----- From: gmx-users-boun...@gromacs.org [mailto:gmx-users-boun...@gromacs.org] On Behalf Of Tsjerk Wassenaar Sent: Friday, September 18, 2009 7:21 PM To: Discussion list for GROMACS users Subject: Re: [gmx-users] editconf and g_rmsdist Hi Soren, > Why I am seeing this difference? Is it due to round-off's after the > transformation to center the molecule in the box? Or am I using g_rmsdist > wrongly? It's a bit weird indeed. You might be right that it's due to round-off errors. You can try to copy the original gro file and replace the last line with " 4.00000 4.00000 4.00000" to set the box manually. That should rule out whether it's the box, which I can hardly imagine. The other test is to add a shift, but you'd want to make sure that rounding could get an issue then... Hope it helps, Tsjerk -- Tsjerk A. Wassenaar, Ph.D. Junior UD (post-doc) Biomolecular NMR, Bijvoet Center Utrecht University Padualaan 8 3584 CH Utrecht The Netherlands P: +31-30-2539931 F: +31-30-2537623 _______________________________________________ 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 _______________________________________________ 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
