[gmx-users] Gro file with more than 99999 atoms
tsjerkw at gmail.com
Wed Feb 6 09:21:42 CET 2008
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?
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Tsjerk A. Wassenaar, Ph.D.
Junior UD (post-doc)
Biomolecular NMR, Bijvoet Center
3584 CH Utrecht
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