[gmx-users] Re: Simulation of 2D lattice model

Justin Lemkul jalemkul at vt.edu
Thu Jan 17 19:41:18 CET 2013

On 1/17/13 1:31 PM, James Starlight wrote:
> Justin,
> so following to that equation the alteration of sigma will affect on
> both C6 and C12 ( attractive and repuslive terms). I dont quite
> understand how such modifications of the c6 and c12 params will change
> vdw radius of atom. I need some example to understand it :(

You're not changing the van der Waals radius by doing that, you're changing the 
balance of interactions between the electron clouds of the particles in 
question.  Refer to any basic textbook on what the Lennard-Jones equation is and 
what it means.  Even the Wikipedia article provides a reasonable theoretical 



Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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