[gmx-users] Smooth surface

[David van der Spoel]

Tsjerk Wassenaar wrote:
> 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,
If that really is not what you want, then please write down some 
equations how you would treat a hydrophilic wall. Just a Lennard Jones 
is not very complicated, and we have actually done something like that 
in the past (Wensink et al. Langmuir 16 (2000), p. 7392).

-- 
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://folding.bmc.uu.se
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