[gmx-users] Question for bdc = xy
mengxz2 at vt.edu
Fri Mar 21 21:45:12 CET 2014
I just checked previous posts, they said increasing the size of z-direction
to create a vaccum layer would be working.
So I extend my z-direction with 3 times of the original box, when I run the
pvt process, the vacuum layer disappeared.
How could I modified my nvt.mdp file? From the pre posts, seems they don't
have any problem when running the nvt.
Thank you very much.
On Fri, Mar 21, 2014 at 8:24 AM, Justin Lemkul <jalemkul at vt.edu> wrote:
> 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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