Re: [gmx-users] solubility of PVME in TIP5P
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 <[EMAIL PROTECTED]> 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 listgmx-users@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 [EMAIL PROTECTED] > Can't post? Read > http://www.gromacs.org/mailing_lists/users.php > -- Jianwen A Feng Center for Computational Biology Washington University in St. Louis ___ gmx-users mailing listgmx-users@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 [EMAIL PROTECTED] Can't post? Read http://www.gromacs.org/mailing_lists/users.php
Re: [gmx-users] solubility of PVME in TIP5P
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 [EMAIL PROTECTED] [EMAIL PROTECTED] http://folding.bmc.uu.se ___ gmx-users mailing listgmx-users@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 [EMAIL PROTECTED] Can't post? Read http://www.gromacs.org/mailing_lists/users.php
[gmx-users] solubility of PVME in TIP5P
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 listgmx-users@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 [EMAIL PROTECTED] Can't post? Read http://www.gromacs.org/mailing_lists/users.php
