On Wed, Nov 5, 2014 at 10:10 AM, David A Case <case.biomaps.rutgers.edu>
wrote:
> 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.
HTH,
Jason
--
Jason M. Swails
BioMaPS,
Rutgers University
Postdoctoral Researcher
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Received on Wed Nov 05 2014 - 07:30:03 PST
