[gmx-users] solubility of PVME in TIP5P

[David van der Spoel]

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.
________________________________________________________________________
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
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++