Re: membrane simulation at high Temp

From: Giacomo Fiorin (giacomo.fiorin_at_gmail.com)
Date: Fri Nov 04 2011 - 16:56:12 CDT

Perhaps constant volume?

On Fri, Nov 4, 2011 at 5:50 PM, Jiao, Dian NMN (-EXP) <dnjiao_at_sandia.gov>wrote:

> Hi all,
>
> I was trying to run simulations for an ion channel embedded in a lipid
> bilayer. With constant area restraint, I was able to run 10-ns MD
> simulation for the system at 300k without any problem. However at high
> temperature (600k), the waters and lipids start to expand in both
> directions of Z-axis. If I turn on the surfacetension, they would expand in
> X and Y directions instead. Since NAMD does not allow to have both constant
> area and surface tension at the same time, I wonder if there is a way to
> exert forces in X, Y and Z directions to hold the system together.
> Thanks.
>
> Dian
>

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