Hi Alex,
I think you're best off describing the wall with particles. You can
freeze them to a specific position (make it a freeze-group) and set
all interactions between them to zero. You can tune your particles to
be hydrophilic or hydrophobic.
Hope it helps,
Tsjerk
On 11/7/06, Alexei Krukau <[EMAIL PROTECTED]> wrote:
On Tuesday 07 November 2006 01:41, Mark Abraham wrote:
> Alexei Krukau wrote:
> > Dear Gromacs users,
> > I would like to ask, if there is a possibility to create a smooth
> > (unstructured) hydrophobic or hydrophilic wall in Gromacs?
>
> I think not, but it is hard for me to guess what you are trying to do.
> If you explain more clearly, other people may be better able to help you.
>
> Mark
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I would like to make a slit-like smooth pore, to calculate adsorption of some
small peptides from liquid water on the pore walls. Hydrophilicity or
hydrophobicity of the walls should be tunable.
--
Alex Krukau
Physical Chemistry II a
University of Dortmund
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--
Tsjerk A. Wassenaar, Ph.D.
post-doc
NMR, Utrecht University,
Padualaan 8,
3584 CH Utrecht, the Netherlands
P: +31-30-2539931
F: +31-30-2537623
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