Re: [AMBER] RESP Dipole moment

From: Andreas Goetz <>
Date: Wed, 22 Dec 2010 13:07:04 -0800

Dear Eliac,

The dipole moment you obtain from a single point QM calculation is the exact dipole moment (for a given QM approximation), it is calculated directly using the electron density. Everything else necessarily is an approximation. RESP and ESP charges are point charges chosen to reproduce as good as possible the electrostatic potential due to the nuclei and electron density at the points of a three-dimensional grid around the molecule.

All the best,

On Dec 21, 2010, at 9:31 AM, Eliac Brown wrote:

> Dear AMBER
> 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?
> Merry Xmas
> Eliac
> _______________________________________________
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Dr. Andreas W. Goetz
San Diego Supercomputer Center
Tel  : +1-858-822-4771
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Received on Wed Dec 22 2010 - 13:30:03 PST
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