Hi, If i remember correctly SPC/E water might be worth trying. There is plenty of research paper in this field. Try this paper
http://pubs.acs.org/doi/abs/10.1021/jp003020w Also P,T coupling have effects on Diffusion Coeff. amit On Fri, Mar 5, 2010 at 1:29 AM, Sunil Thapa <mephy...@yahoo.com> wrote: > Respected experts > I want to calculate the self diffusion cofficient of an oxygen molecule in > water. The experimental value in the literature is found to be 2.5 x 10-9 > nm2/s at 1atm pressure (density 997) and 25. I have considered cut-off > Lennard Jones interaction between water and oxygen. I want to reproduce this > value. In your experience, which model of water would give the closer value. > I have seen that the self diffusion of SPC and TIP4P waters are 3.8 units > and 3.2 units whereas the actual value is 2.4 unit. For oxygen the bonding > potential has been taken to be harmonic. Any knowledge of related literature > would be helpful because I could not find by googling. > > Your idea will really help me. > Neal > > > -- > 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 >
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