[gmx-users] atoms over 100,000

Justin Lemkul jalemkul at vt.edu
Thu Oct 9 17:30:41 CEST 2014

On 10/9/14 11:27 AM, Erik Marklund wrote:
> Hi,
> No, start over from 1. Remember that gro-files are fixed format.
> Erik
> On 9 Oct 2014, at 16:19, Albert <mailmd2011 at gmail.com> wrote:
>> thx a lot for the reply.
>> But if I would like to define atom  100'001, should I just specify 100'001 directly and Gromacs will treat it without any problem?

In an index file, yes.  For instance, use make_ndx to select 'r 12706' and see 
what it does.  Confirm that you can, for example, extract that residue using 
trjconv using that index group.



Justin A. Lemkul, Ph.D.
Ruth L. Kirschstein NRSA Postdoctoral Fellow

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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