[gmx-users] Decane layer

[David]

On Tue, 2005-08-09 at 14:27 +0100, M.Naser wrote:
> Hi David,
> 
> It is pure decane density. Could you please describe briefly how to make
> decane/ water interface. I probably, missing something out.
Take pure decane, take water as much as you want, translate with
editconf such that the coordinates do not overlap, merge the files with
a text editor and run with pressure coupling.

> 
> With regards,
> 
> Abu
> 
> > On Mon, 2005-08-08 at 20:32 +0100, M.Naser wrote:
> >> Thanks david for your reply. I did not expect to get the accurate
> >> density.
> >> I wanted 730 kg/m3. I am using following parameter for pressure:
> >>
> >> Pcoupl              = Berendsen
> >> pcoupltype          = isotropic
> >> tau_p               = 1.0
> >> compressibility     = 4.5e-5
> >> ref_p               = 1.0
> > that's all fine, but the density (you didn't say what you got) depends
> > on the amount of water and decane of course. 730 g/l sounds low.
> >>
> >
> > --
> > David.
> > ________________________________________________________________________
> > David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
> > Dept. of Cell and Molecular Biology, Uppsala University.
> > Husargatan 3, Box 596,          75124 Uppsala, Sweden
> > phone:  46 18 471 4205          fax: 46 18 511 755
> > spoel at xray.bmc.uu.se    spoel at gromacs.org   http://xray.bmc.uu.se/~spoel
> > ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
> >
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> 
> 
> 
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-- 
David.
________________________________________________________________________
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,          75124 Uppsala, Sweden
phone:  46 18 471 4205          fax: 46 18 511 755
spoel at xray.bmc.uu.se    spoel at gromacs.org   http://xray.bmc.uu.se/~spoel
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