Reference paper about the implementation of the QMMM

Nico Holmberg holmbe... at
Sun Jun 18 16:21:36 UTC 2017


The CP2K online documentation 
<> lists the 
two papers that describe the QMMM implementation in CP2K. I don't have a 
QMMM output available at present but I'd assume the papers by Laino are the 
references you mentioned. You'll find additional references for e.g. force 
mixing if you navigate to the corresponding manual section. As far I know, 
the listed references in the manual are the only papers that describe the 
QMMM implementation in CP2K (feel free to correct me if I'm wrong). You can 
find examples of CP2K QMMM simulations from papers that cite the main 
references. Some of them might include partial input files as well as 
supplementary information.



lauantai 17. kesäkuuta 2017 18.25.30 UTC+3 jts2... at kirjoitti:
> Hello everyone and Matt,
> Yesterday I saw a topic about the details about QMMM in CP2K. The quizzer 
> was told that the information of reference paper located at the end of the 
> *.out file. I want to know is there is any more datum about the 
> implementation of QMMM in CP2K that I can consult? Or some reference paper 
> not mentioned at the end of the *.out file?
> Thanks for any kind of reply!
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