AMBER: ptraj dipole calculation in QMMM simulation

From: Evan Kelly <>
Date: Fri, 9 Feb 2007 11:36:30 -0700

Hi everyone,

I am studying a QMMM system (quantum solute molecule in a box of
TIP3P water) and was hoping to gain some electrostatic information
about the solute. I can use ptraj to calculate the dipole moment of
the solute, but can anyone tell HOW this is calculated? i.e. are the
Mulliken charges used in a point charge dipole calculation? Does
anyone know what units the dipole moment is outputted in?


Evan Kelly

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Received on Sun Feb 11 2007 - 06:07:36 PST
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