[AMBER] Density of a solution water/propylene glycol

From: <tommaso.casalini.mail.polimi.it>
Date: Wed, 19 Jan 2011 12:34:23 +0100

Dear Amber users,
I am trying to simulate a solution constituted by 70 % of water and
30% of propylene glycol, in volumetric terms. I put 7500 molecules of
TIP3P water and 790 molecules of PG (in order to reproduce the real
ratio between two components) in a cube with an edge of 60 A.
When I try to equilibrate the pressure, I found a density value of
1.14 which is far from the expected value of 1.02. I also tried to
simulate a solution of pure PG, and I found a density value which is
very close to the expected one (1.03).
I use Amber 9 with ff03 force field.

I thank you for every advice and suggestion that you will give me.


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Received on Wed Jan 19 2011 - 04:00:04 PST
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