AMBER Archive (2007)

Subject: AMBER: ptraj dipole calculation in QMMM simulation

From: Evan Kelly (ebkelly_at_ualberta.ca)
Date: Fri Feb 09 2007 - 12:36:30 CST


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!

----------------------------------
Evan Kelly
ebkelly_at_ualberta.ca

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