Dear GROMACS users,<br><div class="gmail_quote"><br>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
<br>If anybody has good isopropanol parameters for simulation in aqueous environment, please let me know.<br><br>Best regards,<br>Jose M. Borreguero<br>