jalemkul at vt.edu
Wed Jan 29 16:35:29 CET 2014
On 1/29/14, 9:19 AM, shahab shariati wrote:
> Hi all
> I used trjorder -f ns.xtc -s ns.tpr -n ns.ndx -o ns.pdb -nshell ns.xvg -r
> I encountered with Fatal error:
> An atom number in group is larger than the number of atoms in the
> What means of this error? How to fix it?
It means you're telling trjorder to operate on an atom that doesn't exist.
Either you have a problem in the way you created the index file or you didn't
save all relevant coordinates in your .xtc file (using xtc-grps, perhaps?) but
without more information related to both of those points, it's hard to suggest a
Justin A. Lemkul, Ph.D.
Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 601
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201
jalemkul at outerbanks.umaryland.edu | (410) 706-7441
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