From: Roy Fernando (roy.nandos_at_gmail.com)
Date: Mon Jul 23 2012 - 08:53:39 CDT
Dear All,
I am testing my TCL force algorithm with a two Neon atom system.
The simulation is expected to push the two atoms together so that their
Vander Walls radii overlap. I like to see the energy profile of this system
due to the squeezing.
Do I have to, make any corrections somewhere to introduce Vander Walls
coefficients for this system (neon atoms)?
In that case is there a standard way to select these coefficients?
I found various literature, giving different opinions about this matter and
I am kind of confused.
I appreciate any insight into this matter.
Roy
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