Re: [AMBER] Lennard-Jones Parameters for Each Atom

From: Jason Swails <>
Date: Fri, 5 Sep 2014 13:11:09 -0400

On Fri, Sep 5, 2014 at 1:02 PM, Uday Midya <> 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 M. Swails
Rutgers University
Postdoctoral Researcher
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Received on Fri Sep 05 2014 - 10:30:03 PDT
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