[gmx-users] Coarse grain membrane simulation of DPPC

khourshaeishargh at mech.sharif.ir khourshaeishargh at mech.sharif.ir
Mon Feb 29 21:23:03 CET 2016

	Dear all

	Recently I saw  an article about 128DPPC  of lipid bilayer. it says that the bilayer would rupture by a
lateral 200bar tension, using Gromacs all atom. now I want to gain that
using coarsegrain method. for all atom the pdb file is obtainable but for
CG, I built it using :

	python insane.py -l DPPC -x 6 -y 6 -z 7.498 -pbc cubic -sol w -o dppc.gro
-p system.top

	I do minimization and NPT equilibrium. but when I load it with 200bar or
even 100 bar the system fail less than 1ns but the article gain for 200
bar, a time period of 8ns  and for 100 bar, no pore formation. oddly
when I load it with 50bar I can elicit the correct answer for Area per
lipid for the example.( I obtain 0.74 which is ok based on the

	any comment on where probably I was wrong ? I really apreciate it.

	best regards



	Ali khourshaei shargh (khourshaeishargh at mech.sharif.ir)

	Department of Mechanical Engineering

	Sharif University of Technology, Tehran, Iran

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