[gmx-users] Smooth surface

David van der Spoel spoel at xray.bmc.uu.se
Tue Nov 7 08:46:26 CET 2006

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 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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