Thanks Jason for the correction. I missed the point.
How can I incorporate uncharged Lennard-Jones particles with a cross
section of σcc= 3.40 Å and a depth of the potential well of εcc=0.36 kJ/mol
? Do I need to incorporate parameters for CNT in frcmod or lib files?
Regards,
Neha
On 14 July 2016 at 12:12, Jason Swails <jason.swails.gmail.com> wrote:
> On Wed, Jul 13, 2016 at 9:43 PM, Neha Gandhi <n.gandhiau.gmail.com> wrote:
>
> > Some groups have used ff03 without any further optimisation!
> >
> >
> >
>
> http://pubs.acs.org/doi/full/10.1021/jp312423y
>
>
> This paper used ff03 for the protein part of the system and modeled the
> carbon nanotube as "uncharged Lennard-Jones particles". From the text:
>
>
> The carbon atoms of the SWCNT
>
> were modeled as uncharged Lennard-Jones particles with a cross
>
> section of σcc= 3.40 Å and a depth of the potential well of εcc=0.36 kJ/mol
>
> Like ff14SB, ff03 is just a protein force field -- it wouldn't be used for
> CNT, either.
>
> HTH,
> Jason
>
> --
> Jason M. Swails
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--
Regards,
Dr. Neha S. Gandhi,
Vice Chancellor's Research Fellow,
Queensland University of Technology,
2 George Street, Brisbane, QLD 4000
Australia
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Received on Wed Jul 13 2016 - 19:30:03 PDT
