Does anyone know the units for the ACOEF and BCOEF LJ parameters in prmtop?
Thanks.
Jim
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-----Original Message-----
From: Vaibhav Dixit <vaibhavadixit.gmail.com>
Sent: Sunday, March 01, 2020 10:48 PM
To: AMBER Mailing List <amber.ambermd.org>
Subject: [AMBER] g09 genecp in QM/MM MD in amber
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 http://www.bits-pilani.ac.in/pilani/vaibhavdixit/profile
https://www.linkedin.com/in/vaibhav-dixit-b1a07a39/
ORCID ID: https://orcid.org/0000-0003-4015-2941
http://scholar.google.co.in/citations?user=X876BKcAAAAJ&hl=en&oi=sra
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Received on Mon Mar 02 2020 - 14:30:02 PST
