[AMBER] g09 genecp in QM/MM MD in amber

From: Vaibhav Dixit <vaibhavadixit.gmail.com>
Date: Mon, 2 Mar 2020 09:18:01 +0530

Dear All,
I saw an old question <http://archive.ambermd.org/201307/0764.html> related
to using pseudopotentials during QM/MM-MD in Amber.
Thus I'm curious to know if this is possible in Amber19 now. I can't find
an obvious answer from the manual section 10.2 and The
sub-section on the basis option doesn't mention ecp/pseudopotentials.

Will it work if I give the full information (coefficients) as given by
GFPrint/GFInput keywords in g09? considering the complexity of the system
setup, I wanted to understand the capabilities before spending 5-10 days on
preparing the inputs.

Looking forward to getting valuable suggestions and hints from the list.
Thank you and best regards

Dr. Vaibhav A. Dixit,
Visiting Scientist at the Manchester Institute of Biotechnology (MIB), The
University of Manchester, 131 Princess Street, Manchester M1 7DN, UK.
Assistant Professor,
Department of Pharmacy,
Birla Institute of Technology and Sciences Pilani (BITS-Pilani),
VidyaVihar Campus, street number 41, Pilani, Rajasthan 333031.
Phone No. +91 1596 255652, Mob. No. +91-7709129400,
Email: vaibhav.dixit.pilani.bits-pilani.ac.in, vaibhavadixit.gmail.com
ORCID ID: https://orcid.org/0000-0003-4015-2941
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Received on Sun Mar 01 2020 - 20:00:02 PST
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