[AMBER] RESP Dipole moment

From: Eliac Brown <eliacbrown.yahoo.com>
Date: Tue, 21 Dec 2010 09:31:53 -0800 (PST)

I am using RESP program to calculate the partial charges. At the same time, I am interested in dipole moments. When I compare my dipole moments as output from RESP calculation, to which dipole it should be compared? to the original dipole moment (as output from single point energy calculation) or to the ESP dipole moment (as output from my ESP output i.ipop=mk iop(6/33=2,6/41=10,6/42=17)). Where the two are different.
Which one is the correct?
Merry Xmas


AMBER mailing list
Received on Tue Dec 21 2010 - 10:00:03 PST
Custom Search