[gmx-users] wall problem

Justin Lemkul jalemkul at vt.edu
Tue Feb 4 18:04:14 CET 2014

On 2/4/14, 11:13 AM, Albert wrote:
> On 02/04/2014 05:01 PM, Justin Lemkul wrote:
>> This is exactly the same issue that was discussed last week.  Please read
>> those posts.
>> -Justin
> I found that and have the following settings:
> compressibility = 4.5e-5   0
> but I don't know why the problem is stil there:  the vacuum layer disappeared
> after short NPT.....

That shouldn't happen if the compressibility is zero.  I can't suggest anything 
else; the "incompressible along z" approach should work, but I have no 
experience with it.  As stated in the other thread, there is a large burden of 
proof when doing tricks like this to prove no ill effect on the membrane itself.



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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