Re: [gmx-users] diffusion coefficient of oxygen molecule

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 wrote: > Respected

Re: [gmx-users] diffusion coefficient of oxygen molecule

Sunil Thapa skrev: 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 wat

[gmx-users] diffusion coefficient of oxygen molecule

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