[gmx-users] lipid bilayer phase transition

Justin Lemkul jalemkul at vt.edu
Mon Mar 21 13:22:14 CET 2016

On 3/21/16 8:03 AM, xy21hb wrote:
> Hi Justin,
> Thanks for your quick reply. But I came across some paper about the topic,
> it seems that the simulation is not that just to change the temperature,
> http://scitation.aip.org/docserver/fulltext/aip/journal/jcp/112/10/1.481085.pdf?expires=1458561931&id=id&accname=2256636&checksum=B606E2B28ECFD4B428B2688FE134C581

This link doesn't work.

> http://pubs.acs.org/doi/abs/10.1021/acs.jpcb.5b05720
> Do you happen to have any paper about just lowering the system temperature in your mind?

I've done it myself.

A bilayer that has previously been equilibrated above Tm will require a long 
time to convert to the gel phase.  So even if you don't care about simulating 
the transition itself, unless you prepare a gel membrane from scratch, you'll 
have to simulate for a long time below Tm.  The ability to do this and the speed 
at which it will happen will depend on the ability of the force field to 
represent the lipid above and below Tm.



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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