[AMBER] PM6 charges for MD with AMBER

From: Thomas Evangelidis <tevang3.gmail.com>
Date: Thu, 11 Jul 2019 11:52:34 +0200

Dear AMBER community,

Maybe this is a recurrent question. I know there are better methods to
optimize ligand geometry than AM1. For instance, I am using PM6. However,
for the charge calculations, is the AM1 method with bcc corrections the
recommended one? Can I replace it with the more rigorous PM6 or those
charges would not be compatible with the GAFF2 force field?

I thank you in advance for any advice.

Dr. Thomas Evangelidis
Research Scientist
IOCB - Institute of Organic Chemistry and Biochemistry of the Czech Academy
of Sciences <https://www.uochb.cz/web/structure/31.html?lang=en>, Prague,
Czech Republic
CEITEC - Central European Institute of Technology
<https://www.ceitec.eu/>, Brno,
Czech Republic
email: tevang3.gmail.com, Twitter: tevangelidis
<https://twitter.com/tevangelidis>, LinkedIn: Thomas Evangelidis
website: https://sites.google.com/site/thomasevangelidishomepage/
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Received on Thu Jul 11 2019 - 03:00:02 PDT
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