Dear all,
"8Mureabox.off" file contains 330 urea molecules and 1464 water molecules,
in a box with dimensions 46.256200 x 43.053000 x 49.134200 A³ , right?
That is { [(330 x 60 ) + (1464 x 18 )] * 1.6605e-24 } g in a volume of
(46.256200 x 43.053000 x 49.134200 x 1e-24) cm^3, right? That gives me a
density of 0.7832 g / cm^3
Also, I have an amount concentration of [( 330 / 6.022e23 ) mol ] /
[(46.256200 x 43.053000 x 49.134200 x 1e-27) L ], that results in 5.600 mol
/ L
"8Murea.readme" file states "Box of 8M urea in water. Pre-equilibrated at
300K and 1 atm (NPT) for 0.5 ns. Final density 1.12". As far as I
understand, the box dimensions already imply equilibrium at 1 bar (right?).
What do I miss here?
Thank you,
Prof. Jorge Iulek
Department of Chemistry
State University of Ponta Grossa
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Received on Thu Feb 16 2017 - 09:00:03 PST
