AMBER Archive (2008)

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

From: Chih-Ying Lin (chihying_at_usc.edu)
Date: Mon Sep 22 2008 - 14:19:06 CDT

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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