question on self-diffusion constant of TIP3P water

From: Hyonseok Hwang (
Date: Wed May 05 2004 - 16:54:45 CDT

Dear all,

I carried out an MD simulation to obtain a self-diffusion constant of
water. I used TIP3P water model at 298K with NVT ensemble. The water
density is 1g/cm^3. I used the Einstein equation for diffusion constant
and the number I got was 2.7x10^-5 cm^2/s. I also found a similar number
in a paper. However, the number of the diffusion constant for TIP3P,
which most people refer to is ~ 5.0 x 10^-5 cm^2/s for TIP3P. I don't
understand why there are two values for TIP3P diffusion constant.
It would be great if I get some tips on that.
Thank you very much.



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