[gmx-users] isopropanol parameters?

Jose Borreguero borreguero at gmail.com
Fri Mar 5 20:51:47 CET 2010

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
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