Re: [AMBER] RESP Dipole moment

From: FyD <>
Date: Thu, 23 Dec 2010 11:00:44 +0100

Dear Eliac,

> I am using RESP program to calculate the partial charges. At the
> same time, I am interested in dipole moments. When I compare my
> dipole moments as output from RESP calculation, to which dipole it
> should be compared? to the original dipole moment (as output from
> single point energy calculation) or to the ESP dipole moment (as
> output from my ESP output i.ipop=mk iop(6/33=2,6/41=10,6/42=17)).
> Where the two are different.
> Which one is the correct?

You could read:

It is written:
"The 6-31G* basis set tends to result in dipole moments which are
10-20% larger than gas phase. This behavior is desirable for deriving
charges to be used for condensed phase simulations within an effective
two-body additive model, where polarization is being represented
implicitly. In other words a molecule is expected to be more polarized
in condensed phase vs. gas phase due to many body interactions, so we
``pre-polarize'' the charges."

regards, Francois

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Received on Thu Dec 23 2010 - 02:30:02 PST
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