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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Received on Wed Jul 13 2016 - 19:30:02 PDT
