[gmx-users] solubility of PVME in TIP5P

[kitty ji]

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
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