[CP2K:7901] Re: MD simulation of System which include of Nafion ionomer, NaCl, CH3OH, SiO2 fragment, H3O+ in the same time.

Conrad cjohns... at qub.ac.uk
Thu Jul 7 14:29:28 UTC 2016


Ah I see now. 

I'm not familiar with QMMM, but I think in your input the METHOD keyword in 
FORCE_EVAL should be set to QMMM if you want to do a QMMM run.

I'm sure you've seen this tutorial:
https://www.cp2k.org/exercises:2015_cecam_tutorial:urea

Take your time and work through all the steps slowly. All the needed input 
files are included so you should be able to adapt them to your needs.

Best of luck,
Conrad
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