[gmx-users] why are the values of the LJ interaction energy negative and the values of the Coulomb interaction energy positive between two group.
Mark.Abraham at anu.edu.au
Wed Oct 21 04:26:22 CEST 2009
Jinyao Wang wrote:
> Hi gmx-users,
> I have calculated the interaction energy between two group. But I find that the values of the LJ interaction energy are negative and the values of the Coulomb interaction energy are positive between two group. So I think the LJ interaction is attractive and the Coulomb interaction is repulsive. Is it correct for my consideration of the interaction ?
Maybe. That conclusion would assume
a) that you've calculated it correctly,
b) that the model physics is robust with respect to such a decomposition
when it almost certainly wasn't parameterized for such a property, and
c) the decomposed interaction energy means anything.
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