AMBER Archive (2007)

Subject: AMBER: AM1-bcc

From: Evan Kelly (ebkelly_at_ualberta.ca)
Date: Tue Feb 27 2007 - 18:26:22 CST

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

-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber_at_scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo_at_scripps.edu