[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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