AMBER: The size of the simulation box and the # of solute / water molecules?

From: Chih-Ying Lin <chihying.usc.edu>
Date: Mon, 22 Sep 2008 12:19:06 -0700

Hi
What size of the simulation box can represent the real situation?

Once the size of the simulation box is determined, then the desity of water determines the # of water molecules to be used.
In fact, Xleap will do it automatically, right?
And, the concentration can determine the # of solute to put in, right?

Thank you
Lin
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Received on Wed Sep 24 2008 - 05:08:06 PDT
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