AMBER Archive (2007)

Subject: RE: AMBER: AM1-bcc

From: Junmei Wang (jwang_at_encysive.com)
Date: Tue Feb 27 2007 - 20:57:23 CST

Antechamber first performs AM1 optimization to get Mulliken charges and
then does bond charge correction.
 
All the best
 
Junmei

From: owner-amber_at_scripps.edu [mailto:owner-amber_at_scripps.edu] On Behalf
Of Evan Kelly
Sent: Tuesday, February 27, 2007 6:26 PM
To: amber_at_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_at_ualberta.ca

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