Just to make sure all is clear.
When you say:
--------------------
Now I want to compute the electrical dipole moment in different time of
a particular water molecule. To do this I need two variables (a) length
between the two atoms and (b) partial charge over the two atoms. I get
the Length from the coordinate file. But how shall I get the partial
charge over the atoms?
--------------------
I hope you mean the dipole VECTOR. The absolute value of the dipole
moment of any given water molecule (in fact for ANY water molecule) is
constant within the force field. The partial charges do not change with
time, and the water molecule is rigid. Hence, the only thing that
changes is the orientation.
Adrian
--
Dr. Adrian E. Roitberg
Full Professor
Quantum Theory Project, Department of Chemistry
University of Florida
roitberg.ufl.edu
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Received on Wed Aug 10 2011 - 16:30:02 PDT
