[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 10.2.6.3. 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
Vaibhav

-- 
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.
AND
Assistant Professor,
Department of Pharmacy,
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Birla Institute of Technology and Sciences Pilani (BITS-Pilani),
VidyaVihar Campus, street number 41, Pilani, Rajasthan 333031.
India.
Phone No. +91 1596 255652, Mob. No. +91-7709129400,
Email: vaibhav.dixit.pilani.bits-pilani.ac.in, vaibhavadixit.gmail.com
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Received on Sun Mar 01 2020 - 20:00:02 PST