[gmx-users] Question for bdc = xy

Justin Lemkul jalemkul at vt.edu
Fri Mar 21 13:26:29 CET 2014

On 3/20/14, 11:51 PM, ookami a wrote:
> Dear all:
> I'm trying to set up a bdc only with xy, so I edited my mdp file with
> changing the bdc =xyz to bdc = xy.
> However, I got a error message which is "Can not have Ewald with pbc=xy"
> Anyone know how to solve it?

Per the manual, you can't use an Ewald summation method or pressure coupling in 
this case, unless you are using walls.



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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