AMBER Archive (2005)

Subject: AMBER: DIVCON optimization

From: Kara Di Giorgio (kdigiorgio_at_sbcglobal.net)
Date: Wed Feb 09 2005 - 13:46:03 CST

I was checking the mail reflector and noticed that someone had asked
about wether divcon actually geometry optimized the molecule or just
calculated the charges. This is what I got out of it: it does
geometry optimize the molecule but the final output uses the input
coordinates. Did I understand this correctly?

Second, I have a molecule that does not want to geometry optimize in
divcon. I've pre-optimized the molecule in Spartan and am using that
pdb file to run into antechamber. Is there a way to ask divcon to skip
the geometry optimization and only assign charges, or would that not
work?

Thank you,

Kara Di Giorgio
University of the Pacific

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