Re: [AMBER] carbon nanotube

From: Jason Swails <>
Date: Wed, 13 Jul 2016 22:12:59 -0400

On Wed, Jul 13, 2016 at 9:43 PM, Neha Gandhi <> wrote:

> Some groups have used ff03 without any further optimisation!
> ​​
> ​

​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.


Jason M. Swails
AMBER mailing list
Received on Wed Jul 13 2016 - 19:30:02 PDT
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