Did you read the AMBER manual? Discussion of using NWChem starts on page
157 of the Amber18 pdf version of the manual.
A search of the manual will provide additional information.
Jim
-----Original Message-----
From: Francesca Lønstad Bleken <francesca.l.bleken.sintef.no>
Sent: Tuesday, June 18, 2019 8:04 AM
To: amber.ambermd.org
Cc: Francesca Lønstad Bleken <francesca.l.bleken.sintef.no>
Subject: [AMBER] QMMM, with NWChem and Amber
Dear Amber community,
I have found an article and a corresponding thesis with a QMMM
implementation for Amber with NWChem.
I have am having problems following the procedure written out in the thesis,
and am wondering if there is anyone out there with NWChem+ Amber experience.
I have written to the corresponding author of the article, but it might also
be worthwhile to approach this knowledgeable list.
The article in question is:
Combined Quantum-Mechanical Molecular Mechanics Calculations with NWChem and
AMBER: Excited State Properties of Green Fluorescent Protein Chromophore
Analogue in Aqueous Solution, J. Comp. Chem. 2017, 38, 1631 and the thesis
is found here: https://escholarship.org/uc/item/08z3x8mc
A tutorial, some sample input scripts or anything like that would be greatly
appreciated! Especially since the NWChem section in the AMBER18 manual still
is not very developed.
I have found the following tutorials, but neither of these deal with the
implementation with external QMcodes (NWChem in particular)
http://ambermd.org/tutorials/advanced/tutorial2/section3.htm
https://github.com/CCPBioSim/qmmm_workshop
I also have question about the mailing list, is it possible to se it up to
receive e-mails separately and not as a daily batch (this could be useful
when I am in the middle of a discussion)?
I looked in the section on editing options and I did not see this as a
possibility. I will be glad for a correction if I am wrong.
Best regards,
Francesca
. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
Francesca L. Bleken, Ph.D.
Research Scientist
Process Chemistry and Functional Materials, SINTEF Industry
Norway
Mobile: (+47) 95 20 79 71
www.sintef.no<
http://www.sintef.no/>
. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
_______________________________________________
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 Tue Jun 18 2019 - 10:00:03 PDT
