From owner-chemistry@ccl.net Tue Apr 28 13:37:00 2015
From: "Conor D parks coparks2012(0)gmail.com" <owner-chemistry,,server.ccl.net>
To: CCL
Subject: CCL: Determining appropriate simulation volume from solubility data
Message-Id: <-51326-150428133548-13447-P1+1iEYOFl5Zyv6cDx1HTQ,,server.ccl.net>
X-Original-From: "Conor  D parks" <coparks2012[]gmail.com>
Date: Tue, 28 Apr 2015 13:35:47 -0400


Sent to CCL by: "Conor  D parks" [coparks2012[]gmail.com]
Hello everyone,

I have a question regarding how to determine the appropriate simulation cubic box length given a 
solubiliy data point. For instance in the crystal simulation literature, I frequently see something 
like "we simulated a solvated glycine crystal in a solution of 300 mg glycine/ml water." My 
question is what exactly is meant by ml water here for molecular dynamics? Am I to interpret the 
ml water as the simulation total volume? Without knowledge of what the total solution density is, 
with mixing effects included, how am I to determine what the appropriate box volume from is this 
information? As a first guess, I am thinking of taking a glycine crystal with 1024 molecules, 
interpreting the ml water as total simulation volume, and just solvating the box with water 
molecules. Any suggestions?

Conor