QMMM setup for alanine in methanol

[jts2t... at gmail.com]

Hi, 

Your 4th question has been solved here: 
https://groups.google.com/forum/#!searchin/cp2k/QMMM|sort:relevance/cp2k/sAFOLwwiAOM/mcHEF0nqBQAJ.
And the 5th question, you can consult the paper listed  at the end of *.out 
file, written by Laino.

Best wishes !  


在 2017年5月24日星期三 UTC+8下午11:12:32，tuf... at temple.edu写道：
>
> Hello CP2K Users,
> Here I am attaching my CP2K input file for the QMMM simulation of alanine 
> in methanol where I am interested in treating the alanine and some methanol 
> molecule in QM region and rest of the methanol as MM. I made this input by 
> taking the help from the cp2k website for urea in water example. In urea 
> water example only urea is treated QM and water as MM. 
> My questions are as follows: 
>
> (1) Is this is the correct input file to start simulations in terms of 
> input parameters?
>
> (2) if I am using "The Adaptive Buffered Force" from 
> https://arxiv.org/pdf/1409.5218.pdf , the simulation is very slow. 
>
> (3) How to deal with the temperature of QM region and total system. Is 
> both should be equal.
>
> (4) ECOUPL COULOMB or GEEP which one is preferable for this system. 
>
> (5) How to deal with the periodicity of the QM region.
>
>
> Thanking you
>
> Regards,
> Vivek (http://astro.temple.edu/~tuf65156)
> Temple University.
>
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