Hello everybody, anyone could help me and understand why the LJ energy is
positive for
SOL-SOL interactions? The same is not true for LJ energy between benzene
(BEN-BEN) and
acetonitrile (ACN-ACN). In my opinion it should be negative considering the
analytical form
LJ potential.
Epot (kJ/mol) Coul-SR LJ-SR Coul-14 LJ-14
BEN-BEN 0.00000e+00 -2.05557e+03 0.00000e+00 0.00000e+00
ACN-ACN -2.86051e+04 -1.65342e+03 0.00000e+00 0.00000e+00
SOL-SOL -4.75057e+04 7.45543e+03 0.00000e+00 0.00000e+00
Thanks
eef
_______________________________________
Eudes Eterno Fileti
Centro de Ciências Naturais e Humanas
Universidade Federal do ABC — CCNH
Av. dos Estados, 5001
Santo André - SP - Brasil
CEP 09210-971
+55.11.4437-0196
http://fileti.ufabc.edu.br
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