[gmx-users] Polymer not diffusing into membrane
jalemkul at vt.edu
Tue Aug 12 23:15:42 CEST 2014
On 8/12/14, 1:35 PM, Alex s wrote:
> I've run it for 200 ns which I think is long enough allow the polymer to diffuse.
If, as you say, it "never interacts or diffuses," it suggests that you're
applying some sort of restraint. Without seeing .mdp files and some sort of
quantitative measure of what you're seeing, it's hard to comment further.
Images would also be helpful. It depends on the size of the system and the
initial distance, but I would think you'd need far less than 200 ns to see such
>> Date: Tue, 12 Aug 2014 10:41:52 +0200
>> From: devicerandom at gmail.com
>> To: gmx-users at gromacs.org
>> Subject: Re: [gmx-users] Polymer not diffusing into membrane
>> How long is your simulation? Are you sure it is long enough to see what you
>> want to see?
>> On 12 Aug 2014 07:15, "Alex s" <as1783 at hotmail.com> wrote:
>>> Dear Gromacs users
>>> I'm not sure if this a question suitable for this forum but I would
>>> greatly appreciate it if you can help me in anyway regarding this issue.
>>> I've have a system made up of a lipid bilayer, water and a single chain
>>> polymer. My aim is to place the polymer just above the lipid bilayer in
>>> the water phase and let it diffuse into the bilayer. This polymer has been
>>> shown to interact with the lipid bilayer in previous studies us. The issue
>>> I'm having is that in my simulation the polymer stays in the water phase
>>> just hovering above the lipid membrane and never interacts or diffuses.
>>> I've tried simulating it in a number of different ways by varying the
>>> number of water molecules, changing box size or polymer position however I
>>> haven't had any success yet. The main steps in setting up my system is as
>>> 1. Simulate the Lipid bilayer alone to equilibrate it. 2. Take the final
>>> box size of the lipid bilayer and use it to place the Polymer at specific
>>> point just above the lipid bilayer. 3. Perform energy minimization on the
>>> system4. Perform NVT and NPT5. Run the simulation
>>> Any advice would be helpful
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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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