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Re: [ESPResSo-users] How to simulate weak electrolytes?

From: Olaf Lenz
Subject: Re: [ESPResSo-users] How to simulate weak electrolytes?
Date: Mon, 27 Jun 2011 09:04:22 +0200
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On 06/27/2011 07:03 AM, Chunda Zhou wrote:
> Have anyone tried to simulate weak electrolytes?

Can you try to be a bit more elaborate on the question? I'm sure people
did try to simulate weak electrolytes. I don't know whether anybody has
tried with ESPResSo, though.

Whether it is possible to do that with ESPResSo completely depends on
the model that you have in mind. ESPResSo can't help you with the
modeling, it can only simulate a model that you have constructed. So,
your next step you do should be to think of a model (quantum, all-atom,
coarse-grained, ...). When you have done that, then you can ask whether
ESPResSo is able to simulate your model.


Dr. rer. nat. Olaf Lenz
Institut für Computerphysik, Pfaffenwaldring 27, D-70569 Stuttgart
Phone: +49-711-685-63607

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