[gmx-users] Temperature in CG production runs

Yasser Almeida Hernández yasser.almeida.hernandez at chemie.uni-hamburg.de
Tue Oct 30 12:26:51 CET 2018

> 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

What I want to model is the diffusion of several lipids, in interaction 
of a membrane protein. Buslaev and Gushchin 
(https://www.nature.com/articles/s41598-017-11761-5) simulated lipids at 
different temperatures using different FFs, showing little differences. 
In my case I have a bilayer with DPPE, DOPE, POPE, DPPG, DOPG, POPG and 
CDL, plus a membrane protein, so I think regular physiological 310K is 
the best, right?



Yasser Almeida Hernández
PhD student
Institute of Biochemistry and Molecular Biology
Department of Chemistry
University of Hamburg
Martin-Luther-King-Platz 6
20146 Hamburg
+49 40 42838 2845
yasser.almeida.hernandez at chemie.uni-hamburg.de
office: Grindelallee 117, room 250c

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