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
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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/>
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Received on Tue Jun 18 2019 - 05:30:02 PDT
