[gmx-users] martini lipids self-assembly pressure coupling

Justin Lemkul jalemkul at vt.edu
Wed Dec 21 03:19:40 CET 2016

On 12/20/16 7:04 AM, Gmx QA wrote:
> Hi all
> I am running a simulation with martini lipids with the lipids initially
> placed randomly together with W solvent in a box. What pressure control do
> I apply?

What do people do in published studies like this?  I would think it should be 


> I have tried isotropic, since the system indeed is isotropic initially, but
> I don't see formation of a bilayer, rather multiple layers of lipids and/or
> cylindrical weird structures. Going anisotropic always deforms the box, it
> becomes longer and longer in z until almost infinity. Semi-isotropic is
> correct for bilayers obviously, but can I use that before the bilayer is
> formed?
> Thanks
> /PK


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

Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 629
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201

jalemkul at outerbanks.umaryland.edu | (410) 706-7441


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