Re: [AMBER] AM1-BCC dipole moment

From: Jason Swails <>
Date: Wed, 5 Nov 2014 10:21:05 -0500

On Wed, Nov 5, 2014 at 10:10 AM, David A Case <>

> On Wed, Nov 05, 2014, CHAMI F. wrote:
> > when using antechamber to derive AM1-BCC partial charges ..where to look
> > at for the dipole moment
> I'm pretty sure that you have to compute this yourself, using the output
> charges and positions. Note: although the charges are fixed, the dipole
> moment depends upon what conformation you choose to analyze, so there is no
> single number for the dipole moment.

​FWIW, there is a "printdipole" input option for sqm, so you can print the
QM dipole moment for a specific conformation.

I don't think antechamber ever sets this variable, so you would need to run
sqm by hand (you can always modify the sqm input file that antechamber
generates by adding "printdipole=1" to it) in order to get that information.

If, on the other hand, you want the MM dipole moment, you would likely need
to compute that by hand.


Jason M. Swails
Rutgers University
Postdoctoral Researcher
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Received on Wed Nov 05 2014 - 07:30:03 PST
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