[gmx-users] abnormal flip-flop when embedding cholesterol into DOPC using CG

Xavier Periole X.Periole at rug.nl
Mon Dec 3 21:23:37 CET 2007


This does not look right indeed. You should give more details about your
simulations parameters: Pcoupling, T, compressibility, [chol], bix size,
time step ...


> Hi, all:
> I'm trying to embed cholesterol molecules into a DOPC bilayer in a coarse
> grained model.
> The force field and coordinates for a pure DOPC bilayer and for cholesterol
> were obtained on the MARTINI's site. I randomly replace a DOPC molecule with
> a cholesterol molecule and do the energy minimization. After embedded a
> certain amount of cholesterols, I run the simulation by coupling DOPC and
> CHOL together to a thermostat. However, the cholesterols turn to be very
> unstable and flip-flop a lot between the monolayers, which I think is not
> expected.
> Any suggestions will be greatly appreciated.Thank you.
> dj

XAvier Periole - PhD

NMR & Molecular Dynamics Group
University of Groningen
The Netherlands

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