Re: vmd-l: Nanotube Simulations

From: Gaurav Sharma (sharma_at_coe.neu.edu)
Date: Tue Aug 02 2005 - 13:56:15 CDT

Hi John,

Yes, I have run some of those simulations when I attended the NAMD
wokshop at Boston last year. What I am not sure is that whether the
tutorial parameter files includes the Brenner's hydrocarbon potential
for nanotubes. We didn't simulate the nanotube atoms in the tutorial
(all of them were fixed), we just simulated the water permeation through
them. I want to run simulations where I can stretch, pull, strain the
nanotube by applying external force.

Please let me know if the tutorial parameter file contains the brenner's
potential or else where can I find those files.

Thanks in advance.
Gaurav

John Stone wrote:

>Hi,
> Have you had a look at the Nanotube tutorial on our web site?
>http://www.ks.uiuc.edu/Training/Tutorials/science/nanotubes/nanotubes.pdf
>http://www.ks.uiuc.edu/Training/Tutorials/science/nanotubes/nanotubes-html/index.html
>
>The data files that go with that tutorial include parameter files for the
>nanotubes in the tutorial:
> http://www.ks.uiuc.edu/Training/Tutorials/science/nanotubes/files/
> http://www.ks.uiuc.edu/Training/Tutorials/science/nanotubes/nanotubes-tutorial-files.tar.gz
>
>Hope that helps,
> John Stone
> vmd_at_ks.uiuc.edu
>
>On Tue, Aug 02, 2005 at 09:51:14AM -0400, Gaurav Sharma wrote:
>
>
>>Hi All,
>>
>>I have posted a similar question on the list before but met with no
>>response. Here is a simpler version:
>>
>>Is it possible to do molecular mechanics simulations on carbon nanotubes
>>using NAMD?
>>If yes, where can I find the required parameter and topology files
>>containing the appropriate (brenner's)
>>force field potential?
>>
>>Any suggestions are welcome.
>>Thanks,
>>Gaurav
>>
>>
>>
>
>
>

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