On 2010-03-05 20.51, Jose Borreguero wrote:
Dear GROMACS users,
I am simulating aqueous isopropanol. Unfortunately I observe segregation
of isopropanol from SPC water at isopropanol fraction volume of 0.25.
Since isopropanol is miscible in water, my parameters stress too much
the hydrophobic character of this solute. Only a few interstitial waters
are present in the isopropanol cluster, in order to saturate the
hydrogen bonds of the isopropanol hydroxyl groups.
If anybody has good isopropanol parameters for simulation in aqueous
environment, please let me know.
Best regards,
Jose M. Borreguero
Which ones did you use? OPLS will be miscible I'm sure, since I did
1-propanol sims at 11 concentrations from 0 to 100 Mass%. (With TIP4P).
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Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone: +46184714205.
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