It is better for you to search the literature on "simulation" & "sulfonate". The general purpose FFs are not oriented towards the inorganic ions. Anyway, you will need good charge distributions for these ions.
I am sure that the aqueous solutions of sulphates have been already simulated by means of classical MD. Maybe, even in 1990x. Dr. Vitaly Chaban On Sat, Jun 12, 2010 at 8:35 PM, fang yuan <fangyuan3...@gmail.com> wrote: > What about sulfonate, does anyone has parameters for [(SO3)-] > > On Sat, Jun 12, 2010 at 9:17 AM, Vitaly Chaban <vvcha...@gmail.com> wrote: >> >> Hmm... What's the problem? OPLS contains the parameters both for S and >> O. If you want a better model of this anion, I'd suggest to look for >> the respective articles. >> >> Also, if I'm not mistaken [(SO4)2-] topology was present somewhere in >> the original gromacs distribution. >> >> Best. >> >> Dr. Vitaly Chaban >> >> >> >> On Sat, Jun 12, 2010 at 4:03 PM, shiva birgani <sh.birg...@gmail.com> >> wrote: >> > Hi >> > >> > I am trying to simulate Lysozyme in solution of water and Sodium Sulfate >> > (Na2SO4). But I don’t know how I can look for the parameters of >> > [(SO4)2-] in >> > OPLS -Force field. Could you please help me in this regards? >> > >> > regards >> > >> > Shiva Birgani >> > -- gmx-users mailing list gmx-users@gromacs.org http://lists.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-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/mailing_lists/users.php
