[gmx-users] isopropanol parameters?
David van der Spoel
spoel at xray.bmc.uu.se
Fri Mar 5 21:21:19 CET 2010
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).
David van der Spoel, Ph.D., Professor of Biology
Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone: +46184714205.
spoel at xray.bmc.uu.se http://folding.bmc.uu.se
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