On Fri, Sep 5, 2014 at 1:02 PM, Uday Midya <umidya.iitkgp.gmail.com> wrote:
> Hi Jason
> You wrote that "radius = 2^(1/6)*sigma". But when I cross check the value
> for water oxygen we found that the given value is actually Rmin/2.
>
> Rmin=2^(1/6)*sigma
>
> Does the outcome is Rmin or Rmin/2?
>
I was being a little loose with my terminology. By "radius" I meant
"Rmin/2". If you look at the definition of Rmin, it is the distance
between the centers of two atoms when their LJ potential is at a minimum.
For two atoms of the same type, this is double their "radius". Ergo,
radius = Rmin/2. So yes, you're correct.
Sorry for the ambiguity.
All the best,
Jason
--
Jason M. Swails
BioMaPS,
Rutgers University
Postdoctoral Researcher
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Received on Fri Sep 05 2014 - 10:30:03 PDT
