AMBER: &dipoles output in QM/MM simulations

From: Seongeun Yang <>
Date: Thu, 1 Nov 2007 19:43:54 +0900

Hi all,

I'd like to get dipole moments in QM/MM calculations, using coordinates and Mulliken charges.
But the &dipoles option doesn't seem to do that.
Because the mdcrd file size would be too large to save as frequently as every few femtoseconds,
it's desirable to calculate dipole moments during md simulations, not by postprocessings.
Do I have to modify the relevant codes to do this?
If there is some other nice way to do this during simulations, please let me know.


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Received on Sun Nov 04 2007 - 06:07:23 PST
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