[gmx-users] Gro file with more than 99999 atoms

Tsjerk Wassenaar tsjerkw at gmail.com
Wed Feb 6 09:21:42 CET 2008

Hi Adama,

Internally, the atom number is neglected. You can have them all at 1
;) The residue numbers are sort of neglected, but a change in residue
number is recorded as a change in residue. The most important thing is
the number on the second line... (and the topology if you want to
start a simulation).



On Feb 6, 2008 4:55 AM, Tandia, Adama <TandiaA at corning.com> wrote:
> Dear ALL;
> I'm converting a file into a gro format but it has more than 99999
> atoms. How should I handle the first and fourth columns since I should
> keep them to five digits only?
> Thanks,
> Adama
> _______________________________________________
> gmx-users mailing list    gmx-users at gromacs.org
> 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 gmx-users-request at gromacs.org.
> Can't post? Read http://www.gromacs.org/mailing_lists/users.php

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

More information about the gromacs.org_gmx-users mailing list