[gmx-users] KALP in DPPC

Justin Lemkul jalemkul at vt.edu
Fri Jan 5 00:05:38 CET 2018

On 1/4/18 2:15 PM, kordzadeh at aut.ac.ir wrote:
> Hi all
> in tutorial KALP in DPPC, why we set temperature above the phase transittion temperature whereas physiological temperature is 310 kelvin.

It depends on what you want to model; in the illustrated case we want a 
liquid crystalline state, not a gel phase.

> I want too investigate interaction of carbon nano tube and DPPC bilayer and I think , I should set temperature to 310.
> is that right?

Again it depends on what you want to model. At 310 K, the DPPC will 
become a gel phase. If that's what you want, then go ahead. If it's not, 
you'll need to decide the best approach based on the phase transition 
temperature and how well the given force field models the phase transition.



Justin A. Lemkul, Ph.D.
Assistant Professor
Virginia Tech Department of Biochemistry

303 Engel Hall
340 West Campus Dr.
Blacksburg, VA 24061

jalemkul at vt.edu | (540) 231-3129


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