MD simulation of System which include of Nafion ionomer, NaCl, CH3OH, SiO2 fragment, H3O+ in the same time.

Conrad cjohns... at
Thu Jul 7 11:39:58 UTC 2016

On Thursday, July 7, 2016 at 11:15:46 AM UTC+1, Dj MG wrote:
> My goal is looking for proton transport through grotthus mechanism using 


In your post you mention AIMD which I read as ab initio molecular dynamics, 
but the input file you've given is set up for a classical run? Is this what 
you want to do?

Best wishes,
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