[gmx-users] Temperature in CG production runs

Justin Lemkul jalemkul at vt.edu
Tue Oct 30 02:19:00 CET 2018

On 10/29/18 6:34 AM, Yasser Almeida Hernández wrote:
> Dear all,
> I am performing CG simulations (Martini) of a membrane protein in an 
> heterogeneous model bilayer with several lipids, resembling the inner 
> membrane from E. coli.
> Looking in the literature, I have seen that the temperature for 
> production runs range from 300-330K, which are a big difference in 
> physiological terms. What temperature would you recommend in my case?

The reference temperature depends on what you want to model, and how 
well the force field reproduces the phase transition temperature of the 
lipids. If, for example, the force field requires higher temperature for 
a lipid type to remain liquid crystalline than it should, you have to 
decide if the higher temperature is reasonable or if you should be using 
a different force field that is more accurate.



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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