[AMBER] Simulating lipid bilayer below phase transition temperature

From: Casalini Tommaso <tommaso.casalini.chem.ethz.ch>
Date: Mon, 23 Jan 2017 22:12:24 +0000

Dear Amber users and developers,
I need to simulate a DPPC/Cholesterol (85% DPPC 15% Cholesterol) lipid bilayer and its interactions with different drug molecules. For this purpose, I am using LIPID14 force field and GAFF force field.
According to the literature data, phase transition temperature is still higher than the value used in the experiments.
I would like to know if it is still possible to simulate this system. Indeed, although in the various tutorials the target temperature in the simulation was much higher than phase transition temperature, I found other examples where the situation was the opposite, like here:


Can you suggest me a proper simulation protocol and/or more literature references?
I thank you in advance for your help and collaboration.
With my best regards,

Tommaso Casalini
Post-doctoral fellow, ETH Zurich
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Received on Mon Jan 23 2017 - 14:30:02 PST
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