Re: parameter file for carbon nanotube

From: Axel Kohlmeyer (
Date: Tue Aug 17 2010 - 04:12:56 CDT

2010/8/17 Jian Liu <>
> Dear Sara
> There is no forcefiled for SWNT in traditional CharmmFF
> In my practice, the properties of SWNT is sensitive to its FF parameters
>  so it is very different to design SWNT's parameters.

indeed. very much so. in practice most people that i know
that study CNT properties don't use a simple, pair-wise
additive force field like CHARMM, but more sophisticated
ones with many-body terms like Tersoff or AIREBO.

> This file's format can be refer the "par_nanotubes.inp" of nanotube-tutorial

..and actually the name "nanotube tutorial" is a little bit of a
misnomer, because this tutorial is more studying the flow
of solvent through nanotubes and less the properties of the
nanotubes themselves. for the former, a simple force field
is most of the time adequate, for the latter it is usually not.


> ------------------------------------------------
> Jian Liu
> Master-degree Graduate Candidate Majoring in Molecular Modelling
> Outstanding Students and PhD. Wanted, CV:
> ----- Original Message -----
> From: sara <>
> To: namd <>
> Subject: namd-l: parameter file for carbon nanotube
> Date: 2010-8-16 23:34:53
> Hi All
> I want to simulate carbon nanotubes. I made "_wb.psf" file of it. but I don't know what parameter file I should select for it?
> please guid me!!
> Sara

Dr. Axel Kohlmeyer
Institute for Computational Molecular Science
Temple University, Philadelphia PA, USA.

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