I am using SPC/E water model. Regarding isopropanol, these are the partial charges: "H1" 0.038594 "C1" 0.147250 "HC1" 0.038591 "C2" -0.106023 "HC2" 0.038591 "HC3" 0.038591 "HA1" 0.038591 "C3" -0.106023 "HA2" 0.038591 "HA3" 0.038591 "O1" -0.579340 "HO1" 0.373996 And the VdW radii and epsilon: HC 1.3770 0.0150 OH 1.7210 0.2104 CT 1.9080 0.1094 HO 0.0 0.0
On Fri, Mar 5, 2010 at 3:21 PM, David van der Spoel <sp...@xray.bmc.uu.se>wrote: > 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. > sp...@xray.bmc.uu.se http://folding.bmc.uu.se > -- > gmx-users mailing list gmx-users@gromacs.org > http://lists.gromacs.org/mailman/listinfo/gmx-users > Please search the archive at http://www.gromacs.org/search before posting! > Please don't post (un)subscribe requests to the list. Use the www interface > or send it to gmx-users-requ...@gromacs.org. > Can't post? Read http://www.gromacs.org/mailing_lists/users.php >
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