Dear all,
I am simulating water transport through graphene sheets. I would like to analyze the charge effect on water transport properties through graphene sheets. So, I applied some charges on graphene.
I already read some papers which they did neutralize their system while analyzing ion and water permeation through graphene sheet under charge effects. In my case, I am making use of just water molecules. So, I wonder to know that does it need to neutralize the system?
Thanks in advance
Kamron Ley
Yes - you should still add counter-ions or you risk getting artifacts in your simulation, due to the way the Ewalds summation works.
See this paper for more info: http://www.mpibpc.mpg.de/14063977/Hub_2014_JCTC.pdf
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