[gmx-users] solubility of PVME in TIP5P

[JW Feng]

Did you noticed that the number of TIP5P water molecules is about half
of what's needed to fill the box.  I think that's why your box
collapsed.

JW

On 4/23/07, kitty ji <jiqing at iccas.ac.cn> 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?
>
>
>
> Thanks in advance.
> *************************************************
> Ji Qing
> Polymer Physics
> Institute of Chemistry, Chinese Academy of Sciences
> Tel: 0086-10-62562894  ，82618423
> *************************************************
> _______________________________________________
> gmx-users mailing list    gmx-users at gromacs.org
> http://www.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
>


-- 
Jianwen A Feng
Center for Computational Biology
Washington University in St. Louis