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
-----------------------------------------------------------------------
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 09 2005 - 19:53:01 PST
