[CP2K-user] [CP2K:17026] QMMM optimization

[Purva Dua]

Dear all, 

I have done the MD simulation of the whole system (protein + water) using 
AMBER and now want to do the QMMM (and not MD) for the simulated system 
using cp2k. I have tried to prepare the input file, attached herewith. I 
have doubts regarding my input. 

1) Which GEEP LIB is suitable for QMMM 
2) Do the MOTION section correct (similar as the normal optimization)or 
needs to be changed

 Please give your suggestions about the input, since I am new to cp2k. 


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