[gmx-users] Non bonded parameters for Xe Xe Interactions

[Arneh Babakhani]

Hi GMX community,

We're doing some MD involving Xenon atoms.  For our parameterization, we 
obtained sigma and epsilon (over kB) values of 3.975 Ang. and 214.7 K, 
from the following JCP reference:

http://scitation.aip.org/getabs/servlet/GetabsServlet?prog=normal&id=JCPSA6000120000014006674000001&idtype=cvips&gifs=yes 



We then calculated the C6 and C12 nonbonded parameters for a Xe Xe 
interaction, based on combination rule #1, as specified on page 88 of 
the GMX manual.  We obtained: C6 = 0.0282  and C12 = 1.11e-4

Does this look reasonable?  Are there others out there that have done 
Xenon MD, willing to share their nonparm. numbers? 

Thanks,

Arneh