[gmx-users] Simulating a substrate
David van der Spoel
spoel at xray.bmc.uu.se
Mon Apr 24 15:08:51 CEST 2006
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?
> Bob Johnson
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make them similar to the carbons in the CNT.
You can also freeze the wall.
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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