diffusion coefficient and it
combines well with the Gromos force fields, so use that.
It is well known that the diffusion of SPC is twice what it should be.
Berk
> Date: Wed, 10 Mar 2010 07:35:41 -0500
> From: jalem...@vt.edu
> To: gmx-users@gromacs.org
> Subject: Re: [gmx-user
Sunil Thapa wrote:
Respected Experts
I need your help
In my study of diffusion of a oxygen molecule in 255 molecules of water,
I previously used SPC water model with ffgmx force field with cutoff L-J
and Coulomb interaction. I wanted to reproduce the experimental value
2.4 unit for diffusi
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
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
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