[gmx-users] Groups in index.ndx
jalemkul at vt.edu
Fri Jul 25 13:38:42 CEST 2014
On 7/25/14, 7:23 AM, INPE (Ingrid Viveka Pettersson) wrote:
> Dear Group,
> I have defined different specific groups in the index.ndx file. My problem is that if I try to add a new group, the old ones are disappearing. Should it be like this?
Depends on the way you're issuing make_ndx. You can preserve the existing
custom groups when writing a new index file by supplying the old index file as
input to make_ndx. If you're using default file names (hint: always provide
your exact command!) then it will otherwise be overwritten.
make_ndx -f conf.gro -n old_index.ndx -o new_index.ndx
will preserve your custom groups and allow you to add new ones.
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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