QMMM simluation in CP2K

tuf6... at temple.edu tuf6... at temple.edu
Wed Jul 20 14:24:49 UTC 2016


Hello CP2K user,
I want to set up QMMM system of 1 di alanine (DA) in methanol. I want to 
treat di alanine and few surrounding methanol in qm region while rest in MM 
region. 
My question is how to do this in CP2K as I already run the classical 
simulation of 1 DA + 5000 MOH about 10 ns. I follow the example given on 
cp2k website
for UREA in water  but I guess they consider only urea in QM region.
Thank you in advance..

Vivek 
Temple University
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