From: Z (shenzldlut_at_gmail.com)
Date: Thu Jun 12 2014 - 05:28:33 CDT
于2014/6/9 17:19, Axel Kohlmeyer :
>
>
>
> On Mon, Jun 9, 2014 at 3:58 AM, Z <shenzldlut_at_gmail.com
> <mailto:shenzldlut_at_gmail.com>> wrote:
>
> Dear all,
> I built a single-wall boron nitride nanotube by Carbon/Boron Nitride
> Nanostructure Builder Plugin, Version 1.5. However, when I finished my
> model and run the simulation, the NAMD said "FATAL ERROR: DIDN'T FIND
> vdW PARAMETER FOR ATOM TYPE B".And then, I tired to find the vdW
> parameter for atom type B in the Internet, but I failed.
> What should I do that?
>
>
> of *course* NAMD will say that, unless you use a file with parameters
> set up particularly for boron nitride.
>
> the standard charmm parameter files are not set up for that. most
> likely, you will have to look up publications that have done
> simulations of such structures using charmm-like potential functions.
> not sure how well this will work for you. many people i know use a
> manybody potential like tersoff to model structures like that instead.
>
> axel.
>
>
>
> Thanks,
> Z
>
>
>
>
> --
> Dr. Axel Kohlmeyer akohlmey_at_gmail.com <mailto:akohlmey_at_gmail.com>
> http://goo.gl/1wk0
> College of Science & Technology, Temple University, Philadelphia PA, USA
> International Centre for Theoretical Physics, Trieste. Italy.
Dear profeesor,
Thank you for your reply!
I want to know how to use use a manybody potential like tersoff in
NAMD/VMD. Cna I use topotools(VMD) to make a topology flie about boron
nitride nanotubes?
Tkanks,
Z
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