On 5/09/2011 12:28 PM, zhongjin wrote:
Thanks for your reply, potential energy is always large and positive, maybe because the CNT is always freezed during the simulation process.
That would have been a good thing to describe, along with your other simulation conditions. Giving as much information as you think could possibly be relevant is much more likely to get a timely solution.
In your shoes, I would check that my nanotube is stable before I introduce the electrolyte.
Mark
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