[gmx-users] lipid simulation at low temperature

Xavier Periole X.Periole at rug.nl
Sat Jan 12 22:42:17 CET 2008

On Sat, 12 Jan 2008 23:08:10 +0800
  "xingang shi" <styxshixg at gmail.com> wrote:
> Dear gmx-users,
> I want to simulate lipid bilayers at temperature as low as 230K, will the
> water near the head group of lipid freeze? If I want to get a knowledge of
> the phase of lipid at temperature much lower than zero, what should I do?

Well, you should always keep in mind that model or force fields have limits.
230K might be one of them ... for water for sure but for lipids also. Lipid
models as well as water reproduce experimental data relatively well at
room temperature and around it.

> Can I couple different temperatures to lipid and water? For instance, the
> target temperature of lipipd is 230K , while the target temperature of water
> is higher than 273.15K? Any suggestion will be appreciated, thanks very much
> in advance.

Is that realistic? room temperature water with cold lipids? What you are
looking for? Again models have limit.


> regards
> shanshan

XAvier Periole - PhD

NMR & Molecular Dynamics Group
University of Groningen
The Netherlands

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