QMMM setup for alanine in methanol

tuf6... at temple.edu tuf6... at temple.edu
Wed May 24 17:12:32 CEST 2017


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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