Re: boron nitride nanotube

From: Axel Kohlmeyer (
Date: Mon Jun 09 2014 - 04:19:24 CDT

On Mon, Jun 9, 2014 at 3:58 AM, Z <> 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.


> Thanks,
> Z

Dr. Axel Kohlmeyer
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.

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