[gmx-users] Dielectric constant

[Viswanadham Sridhara]

Hi Kim,
Go through the following journal paper, it has all the relevant formulae and 
necessary calculations of dielectric constant.
 A systematic study of water models for molecular simulation:
Derivation of water models optimized for use with a reaction field.
J Chem Phys 108 pp. 10220-10230 (1998).

Best Regards,
-V

On 7/25/05, Daejoong Kim <daejoongkim at stanford.edu> wrote:
> 
> Hi all.
> 
> Just to make sure, I would like to ask about how dielectric constant is
> computed with "g_dipole".
> Do you use Kirkwood formula written as
> 
> (epsilon_r - 1)(2 epsilon_r + 1) 4 pi rho mu^2 g
> -------------------------------- = ---------------
> epsilon_r k T
> 
> where g = ( <M^2> - <M>^2 ) / N mu^2 (Kirkwood factor), mu is chemical
> potential, rho is density.
> Do I miss something?
> 
> 
> 
> Best regards,
> 
> 
> Daejoong Kim
> 
> PhD candidate
> Mechanical Engineering
> Stanford University
> Stanford, CA 94305
> 
> 
> 
> _______________________________________________
> gmx-users mailing list
> gmx-users at gromacs.org
> http://www.gromacs.org/mailman/listinfo/gmx-users
> Please don't post (un)subscribe requests to the list. Use the
> www interface or send it to gmx-users-request at gromacs.org.
> 



-- 
Viswanadham Sridhara,
Graduate Research Assistant,
Old Dominion University, "VIRGINIA".
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20050725/19923500/attachment.html>