Re: question on self-diffusion constant of TIP3P water

From: Brian Bennion (brian_at_youkai.llnl.gov)
Date: Wed May 05 2004 - 17:37:46 CDT

Hi Hyon,

How big was your box of water? The diffusion values are HIGHLY dependent
on density. So I would like to ask how you determined the density?
I am happy to see that your results are so reasonable, I too have only
seen high values for TIP3P...

Regards
Brian

On Wed, 5 May 2004, Hyonseok Hwang wrote:

> 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.
>
> Best,
>
> Hyon
>
>

*****************************************************************
**Brian Bennion, Ph.D. **
**Computational and Systems Biology Division **
**Biology and Biotechnology Research Program **
**Lawrence Livermore National Laboratory **
**P.O. Box 808, L-448 bennion1_at_llnl.gov **
**7000 East Avenue phone: (925) 422-5722 **
**Livermore, CA 94550 fax: (925) 424-6605 **
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