[gmx-users] Heat Flux on CNT

[David van der Spoel]

Andy Shelley wrote:
> Hello,
> 
> I am trying to model heat flux across a carbon nanotube and was planning 
> on using the annealing function to set and hold a temperature difference 
> across the tube to create a heat flux.  I was wondering if anyone had 
> some thoughts on short comings with this idea or a better way to model 
> the heat flux.
> 
> Thanks,
> Andy

One way could be to implement a space dependent thermostat like here:

@Article{ Vatamanu2007a,
   author =       "J. Vatamanu and P. G. Kusalik",
   title =        "Molecular dynamics methodology to investigate
                   steady-state heterogeneous crystal growth",
   journal =      "J. Chem. Phys.",
   volume =       126,
   year =         2007,
   pages =        124703
}
> 
> 
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> 
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-- 
David van der Spoel, Ph.D.
Molec. Biophys. group, Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone:	+46184714205. Fax: +4618511755.
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://folding.bmc.uu.se