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?
Thanks!
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Evan Kelly
ebkelly.ualberta.ca
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Received on Sun Feb 11 2007 - 06:07:36 PST
