[gmx-users] solubility of PVME in TIP5P
David van der Spoel
spoel at xray.bmc.uu.se
Tue Apr 24 08:10:19 CEST 2007
kitty ji wrote:
> Dear GMX user,
> Explicated model of Poly (vinyl methyl ether) was built with ether
> parameters in OPLS Force Field. The density and radius of gyration of
> PVME melts fit experimental value well. And then it was solvated in Tip5p.
> In experiment, PVME should solvate in water well in ~300k. However, it
> totally collapsed in my model. I have changed temperature and
> electricity but no help.
> How can I find a acceptable model? Any suggestion will be appreciated !!!!!!
> I feel increasing the polarity of PVME maybe helpful. Is it right?
OPLS was developed with TIP4P, Please try that.
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596, 75124 Uppsala, Sweden
phone: 46 18 471 4205 fax: 46 18 511 755
spoel at xray.bmc.uu.se spoel at gromacs.org http://folding.bmc.uu.se
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