MD simulation of System which include of Nafion ionomer, NaCl, CH3OH, SiO2 fragment, H3O+ in the same time.
Dj MG
ghada... at gmail.com
Mon Jul 4 14:03:39 UTC 2016
Hi all cp2k lovers I'm DJ MG want to ask the input file (file.inp) what i
should create for my system which include of Nafion ionomer, NaCl, CH3OH,
SiO2 fragment, H3O+.
My goal is looking for proton conductivity through Grotthus and SCI-MS-EVB
mechanism.
My simulation will be running using AIMD and QMMM, but i prefer only using
AIMD to save my time.
Can you suggest the input file for me or can you created file.inp for me
voluntarily?
I have been running my file.inp file which was created by myself but i'm
not happy with the result.
Best Regards
Cheers All
DJ MG
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