[gmx-users] wall problem

Justin Lemkul jalemkul at vt.edu
Tue Feb 4 14:51:39 CET 2014

On 2/4/14, 2:58 AM, Albert wrote:
> Thanks a lot for such helpful suggestions.
> I am struggled to the question how to add a vacuum layer to the system.
> Unfortunately I didn't find any tutorial or detailed thread on this topic. Does
> any body have any suggestions?

Elongate the box in the z-dimension and set its compressibility to zero in the 
.mdp file.  This issue was discussed at length just a few days ago.  Beware 
possible ordering artifacts of the interfaces.


> thank you very much.
> Albert
> On 01/31/2014 06:10 PM, Thomas Piggot wrote:
>> I cannot provide help regarding the walls, but I just wanted to say that you
>> should be aware that there are several other ways to achieve what you are
>> trying to do. I think creating a 'vacuum layer' has already been suggested to
>> you before, but another possibility is the use of a double membrane system.
>> Depending upon your needs, either of these two may be easier for you to setup.
>> Cheers
>> Tom


Justin A. Lemkul, Ph.D.
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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