Dear Jim and all,
Yes, this looks useful.
I will try and get back to the list in case of queries/errors.
Thank you.
On Tue, Mar 3, 2020 at 12:52 AM James Kress <jimkress_58.kressworks.org>
wrote:
> Have you tried using a template file? See page 161 in the Amber18 manual.
>
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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,
> ▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄▄
> 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
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--
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
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Received on Mon Mar 02 2020 - 20:00:02 PST
