[gmx-users] Simulating a substrate

[David van der Spoel]

Bob Johnson wrote:
> Hello everyone,
> I would like to simulate a carbon nanotube on a substrate. My idea is to make a
> 2D monolayer of closely spaced atoms that make an impenetrable wall. I will
> then restrain the positions of these atoms. I will then place the nanotube on
> top of it. However, I'm not quite sure what LJ parameters I should use for the
> substrate. Any ideas?
> Thanks,
> Bob Johnson
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make them similar to the carbons in the CNT.

You can also freeze the wall.
-- 
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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