[gmx-users] isopropanol parameters?

[Jose Borreguero]

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 <spoel at 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.
> spoel at xray.bmc.uu.se    http://folding.bmc.uu.se
> --
> gmx-users mailing list    gmx-users at 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-request at gromacs.org.
> Can't post? Read http://www.gromacs.org/mailing_lists/users.php
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20100305/bf3e22d2/attachment.html>