From: Alessio Alexiadis (sersunzo_at_yahoo.com)
Date: Thu May 10 2007 - 06:31:26 CDT
Hi everybody
I have a basic question. Water models (like TIP3P, SPC et.) usually are reported with the Lennard-Jones values of the oxygen-oxygen interaction.
1) What happens to hydrogen-hydrogen and hydrogen-oxygen interaction; are they neglected?
2) If they are not neglected, why they did not appear in literature?
3) If they are actually neglected, why in some NAMD tutorials (the one concerning CNTs for instance) there is?
HT -0.046000(epsilon) 0.224500(Rmin/2)?
Thanks
Alessio
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