[gmx-users] Gel Phase in DMPC using Berger force field ??

Jochen Hub jhub at gwdg.de
Mon Dec 10 16:50:34 CET 2007


does anyone know whether the Berger force field for DMPC lipids can 
reproduce a gel phase? I didn't really find anything in the literature. 
I sumulated a patch of 128 lipids (with 7 water molecules per lipid) at 
278 K for 50ns. The lipid chains seem a little more ordered than at, 
say, 300K, but they are not really stretched as one would expect in the 
gel phase.

Does anyone have experience with that issue? Should I try an even lower 
temperature or less/more water or a larger box? Or is the Berger force 
field not parametrized to reproduce the gel phase at all?

Thanks at lot,

Jochen Hub
Max Planck Institute for Biophysical Chemistry
Computational biomolecular dynamics group
Am Fassberg 11
D-37077 Goettingen, Germany
Email: jhub[at]gwdg.de

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