Re: pH in NAMD

From: Richard Wood (rwoodphd_at_yahoo.com)
Date: Thu Feb 08 2007 - 13:13:52 CST

Hi all, Using a box size of 24.8616 A, and 512 water molecules, I obtain a density of 0.996723749 g/cc for water. 1 water molecule is 18.014 g/mol, and Avogadro's number is 6.022 x 10^23/mol. I get a box having a volume of 1.5366943 x 10^20 cm^3, and a mass of water 1.5316588 x 10^-20 g. Mass/density = 0.996723749 g/cc, or a little less than that at 277 K. Oh to be a wet chemist! Richard Richard L. Wood, Ph. D. Computational Chemist Cockeysville, MD 21030 rwoodphd_at_yahoo.com ____________________________________________________________________________________ Now that's room service! Choose from over 150,000 hotels in 45,000 destinations on Yahoo! Travel to find your fit. http://farechase.yahoo.com/promo-generic-14795097

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