[gmx-users] Dangling phospholipids
Dallas.Warren at monash.edu
Fri Feb 11 02:08:40 CET 2011
Or it could be a PBC issue, that sections of chain that appear to be dangling out into space actually enter the other side of the box.
Dr. Dallas Warren
Medicinal Chemistry and Drug Action
Monash Institute of Pharmaceutical Sciences, Monash University
381 Royal Parade, Parkville VIC 3010
dallas.warren at monash.edu
+61 3 9903 9304
When the only tool you own is a hammer, every problem begins to resemble a nail.
> -----Original Message-----
> From: gmx-users-bounces at gromacs.org [mailto:gmx-users-
> bounces at gromacs.org] On Behalf Of Justin A. Lemkul
> Sent: Thursday, 10 February 2011 4:26 AM
> To: ramon at fis.unam.mx; Discussion list for GROMACS users
> Subject: Re: [gmx-users] Dangling phospholipids
> Dr. Ramón Garduño-Juárez wrote:
> > Dear All,
> > First of all I want to tank Justin Lemkul and Thomas Piggot for their
> > useful comments that helped me to resolve my previous questions
> > regarding the construction of a lipid membrane.
> > Now I would like to post this question to this forum.
> > I got through placing a putative ion channel into a DPPC bilayer. I
> > managed to expand this sytem -> minimize it -> shrink it (several
> > -> minimize it (several times) until I got an adequate lipid density.
> > After viewing the final results I noticed that there are several
> > molecules that are dangling at the end of the periodic box.
> > Is this normal, or I did something wrong?. If this is expected, How
> do I
> > get rid of the dangling lipid molecules before I start a MD
> By "dangling" do you mean that they are somewhat isolated from the rest
> of the
> lipids? If so, how many are there? Usually this just indicates that
> you're not
> done shrinking the membrane back to appropriate dimensions. The final
> vectors achieved through shrinking should usually be fairly close to
> original dimensions of the system. If this is not the case, then
> you're not
> done building your system.
> > Waiting for your replies...
> > Sincerely,
> > Ramon Garduno
> Justin A. Lemkul
> Ph.D. Candidate
> ICTAS Doctoral Scholar
> MILES-IGERT Trainee
> Department of Biochemistry
> Virginia Tech
> Blacksburg, VA
> jalemkul[at]vt.edu | (540) 231-9080
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