> 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
Many guys enjoy SPCE. Its diffusion constant is lower than those of the models you mentioned, if I'm not mistaken. -- Vitaly V. Chaban, Ph.D. http://www-rmn.univer.kharkov.ua/chaban.html -- 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
