[gmx-users] Replicating and equilibrating DPPC 128 lipid. pdb
jalemkul at vt.edu
Wed Nov 19 13:42:30 CET 2014
On 11/19/14 7:13 AM, Priya Das wrote:
> I used dppc.128 (128 DPPC lipids and 3655 water molecules) for replicating
If it's from Peter Tieleman's site, the PBC is a problem, because those
molecules are "broken" (i.e. all put within the box). You need to correct for
this with trjconv and a suitable .tpr that defines the bonded connectivity.
Justin A. Lemkul, Ph.D.
Ruth L. Kirschstein NRSA Postdoctoral Fellow
Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 629
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201
jalemkul at outerbanks.umaryland.edu | (410) 706-7441
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