I am using SPC/E water model. Regarding isopropanol, these are the partial charges:<br> "H1" 0.038594<br> "C1" 0.147250<br> "HC1" 0.038591<br> "C2" -0.106023<br> "HC2" 0.038591<br>
"HC3" 0.038591<br> "HA1" 0.038591<br> "C3" -0.106023<br> "HA2" 0.038591<br> "HA3" 0.038591<br> "O1" -0.579340<br> "HO1" 0.373996<br>And the VdW radii and epsilon:<br>
HC 1.3770 0.0150 <br> OH 1.7210 0.2104 <br> CT 1.9080 0.1094 <br> HO 0.0 0.0 <br>
<br><br><div class="gmail_quote">On Fri, Mar 5, 2010 at 3:21 PM, David van der Spoel <span dir="ltr"><<a href="mailto:spoel@xray.bmc.uu.se">spoel@xray.bmc.uu.se</a>></span> wrote:<br><blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">
<div><div></div><div class="h5">On 2010-03-05 20.51, Jose Borreguero wrote:<br>
<blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">
Dear GROMACS users,<br>
<br>
I am simulating aqueous isopropanol. Unfortunately I observe segregation<br>
of isopropanol from SPC water at isopropanol fraction volume of 0.25.<br>
Since isopropanol is miscible in water, my parameters stress too much<br>
the hydrophobic character of this solute. Only a few interstitial waters<br>
are present in the isopropanol cluster, in order to saturate the<br>
hydrogen bonds of the isopropanol hydroxyl groups.<br>
<br>
If anybody has good isopropanol parameters for simulation in aqueous<br>
environment, please let me know.<br>
<br>
Best regards,<br>
Jose M. Borreguero<br>
<br>
</blockquote></div></div>
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).<br>
<br>
-- <br>
David van der Spoel, Ph.D., Professor of Biology<br>
Dept. of Cell & Molec. Biol., Uppsala University.<br>
Box 596, 75124 Uppsala, Sweden. Phone: +46184714205.<br>
<a href="mailto:spoel@xray.bmc.uu.se" target="_blank">spoel@xray.bmc.uu.se</a> <a href="http://folding.bmc.uu.se" target="_blank">http://folding.bmc.uu.se</a><br><font color="#888888">
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