AMBER Archive (2009)
Subject: [AMBER] Divcon or Mopac
From: Cen Gao (cengao_at_gmail.com)
Date: Tue Jan 13 2009 - 17:54:33 CST
Dear Amber Users:
I have a silly question.
I was trying to assign AM1-BCC charges to several organic molecules
using Antechamber. It seems that by default anthechamber will call
mopac in the first step, if mopac exists. Otherwise it will call
divcon. We were using a old version of amber and mopac was not
included in the package at that time.
I am wondering whether the difference between these two semi-empirical
programs will make a huge impact to the result, and whether I should
preferentially use one over the other especially when assigning
AMBER mailing list