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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