[CP2K:7905] Re: MD simulation of System which include of Nafion ionomer, NaCl, CH3OH, SiO2 fragment, H3O+ in the same time.

Dj MG ghada... at gmail.com
Thu Jul 7 14:34:22 UTC 2016

OK thank you Mr. Conrad.
I wanna ask, how i can find the sigma, epsilon and rcut value?
Could I know, what is your concern research?
On Jul 7, 2016 9:29 PM, "Conrad" <cjohns... at qub.ac.uk> wrote:

> 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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