[AMBER] Fwd: DMPC GAFF lipid membrane is freezing at 303 K.

From: Subbarao Kanchi <ksubbuamber.gmail.com>
Date: Wed, 11 Sep 2013 15:53:14 +0530

Dear Amber users,
              I am trying to reproduce the* DMPC* lipid membrane simulation
using* GaffLipid* force field at the temperature *303* K as reported in the
paper (*GAFFlipid: a General Amber Force Field for the accurate molecular
dynamics simulation of phospholipid* ). I used the equilibrated DMPC
membrane (*288dmpc_100ns.pdb,* *DMP.lib,GAFFlipid.frcmod, GAFFlipid.dat*)
provided at http://www.pharmacy.manchester.ac.uk/bryce/amber. The membrane
should be in melted phase (L_alpha phase) as reported in the paper but I am
getting the Gel phase at same temperature (303K) with in 10 ns simulation.
The reported area per lipid of DMPC at 303 K is ~61 square angstroms per
lipid but I am getting the area per lipid ~50 square angstroms per lipid
and membrane comes in gel phase. I would appreciate receiving any
suggestion in this regard.

Subbarao Kanchi.
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Received on Wed Sep 11 2013 - 03:30:02 PDT
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