[gmx-users] Question for bdc = xy

[ookami a]

Hi,
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
>
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> Justin A. Lemkul, Ph.D.
> Ruth L. Kirschstein NRSA Postdoctoral Fellow
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