Re: ABF colvar error-capped nanotube interaction

From: Axel Kohlmeyer (
Date: Sun Mar 20 2011 - 12:13:43 CDT

On Sun, Mar 20, 2011 at 12:26 PM, sakthi kumaran <> wrote:
> To the previous questions I would like to add another one.If one is
> interested in finding the van der waals interaction between the two capped
> nanotubes facing each other how to obtain such a thing using namd, by
> varying the distance between the nanotube as a loop variable.

i have a stupid question.

why do you need a simulation for this??

the functional form of the potential that you are using is
simple and analytical and you know the structure of your
nanotube coordinates. you could compute the total interactions
with a not too complicated mathematica/maple/matlab/octave/python/perl/whatever
script instead. and completely map out the potential hypersurface
between your nanotubes without having to resolve to
indirect methods.


> cheers
> sakthi

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

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