[AMBER] Question of units

From: James Kress <jimkress_58.kressworks.org>
Date: Mon, 2 Mar 2020 17:19:12 -0500

Does anyone know the units for the ACOEF and BCOEF LJ parameters in prmtop?



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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 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 http://www.bits-pilani.ac.in/pilani/vaibhavdixit/profile
ORCID ID: https://orcid.org/0000-0003-4015-2941
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Received on Mon Mar 02 2020 - 14:30:02 PST
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