Antechamber first performs AM1 optimization to get Mulliken charges and
then does bond charge correction.
All the best
Junmei
From: owner-amber.scripps.edu [mailto:owner-amber.scripps.edu] On Behalf
Of Evan Kelly
Sent: Tuesday, February 27, 2007 6:26 PM
To: amber.scripps.edu
Subject: AMBER: AM1-bcc
Can someone verify that the AM1 atomic charges (to which the
bond charge corrections are applied) used in Antechamber's AM1-bcc
charge fitting algorithm are in fact Mulliken charges from an AM1
calculation? If so, does Antechamber perform a single point calculation
on the inputted molecule, or does it do any energy minimization?
Thanks!
----------------------------------
Evan Kelly
ebkelly.ualberta.ca
-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber.scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo.scripps.edu
Received on Wed Feb 28 2007 - 06:07:42 PST
