[gmx-users] Error in system_inflate.gro coordinates does not match
jalemkul at vt.edu
Wed Jul 16 13:56:01 CEST 2014
On 7/16/14, 6:53 AM, RINU KHATTRI wrote:
> hello gromacs users
> i am working on protein complex with popc membrane
> at the time of minimization and shrinking steps my protein complex is out
> of the lipid membrane protein is in the lipid membrane till inflate.gro but
> after that it is out
This indicates that the protein is not properly centered or the box is of
insufficient size to accommodate the components of the system. Use "pbc box" in
the Tcl console of VMD on the input and output structures and it should be
obvious what is going on.
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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