Re: [AMBER] Proplem about how to set substrate concentration

From: Huang Jing <>
Date: Wed, 28 Dec 2016 09:54:27 +0200

A way to do this is to calculate the number of water molecule for your
concentration and then to change the size of the water box for the suitable
water number,

Dr. Jing Huang
*Institute of Chemistry and the Lise Meitner-Minerva Center for
Computational Quantum*
*Chemistry, Hebrew University of Jerusalem, Givat Ram Campus, Jerusalem
91904, Israel*

On Wed, Dec 28, 2016 at 9:38 AM, Shanghaitech University WuMeng <> wrote:

> Dear All,
> I am working on channel protein which substrate is acetate. I want to
> add lots of acetates in my simulation system to see if the acetate could
> pass through the channel or not, maybe I need to set some acetate
> concentration in the water solvent, but I don't know how to to it. I have
> searched this problem on the internet, but the information is less.
> Any suggestions would be greatly appreciated.Thank You Very Much!
> Sincerely,
> Wu Meng
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Received on Wed Dec 28 2016 - 00:00:03 PST
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