[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?

Thanks.

Jim

James Kress Ph.D., President
The KressWorks® Institute
An IRS Approved 501 (c)(3) Charitable, Nonprofit Corporation
“ENGINEERING THE CURE” ©
(248) 573-5499

Learn More and Donate At:
Website: http://www.kressworks.org
Facebook: https://www.facebook.com/KressWorks.Institute/

Confidentiality Notice | This e-mail message, including any attachments, is for the sole use of the intended recipient(s) and may contain confidential or proprietary information. Any unauthorized review, use, disclosure or distribution is prohibited. If you are not the intended recipient, immediately contact the sender by reply e-mail and destroy all copies of the original message.

-----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,
▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄
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
P Please consider the environment before printing this e-mail _______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Mon Mar 02 2020 - 14:30:02 PST
Custom Search