[gmx-users] center of dodecahedron
jalemkul at vt.edu
Sun Jan 26 16:12:03 CET 2014
On 1/26/14, 3:07 AM, Mahboobeh Eslami wrote:
> hi GMX users
> i simulate protein ligand complex in dodecahedron box
> when i use following command
> editconf -f complex.pdb -o newbox.gro -bt dodecahedron -d 1.0 -c
> My complex is not located in the center of box,
> How do I put the complex in the center of box?
It is in the center, you just have to wrap the unit cell correctly with trjconv
to see it. See numerous previous discussions on this topic.
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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