[gmx-users] LJ(SR), positive for water

Eudes Fileti fileti at ufabc.edu.br
Mon Feb 22 23:03:57 CET 2010

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

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
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