Hi Kim,<br>
Go through the following journal paper, it has all the relevant formulae and necessary calculations of dielectric constant.<br>
<span class="q"> A systematic study of water models for molecular simulation:<br>Derivation of water models optimized for use with a reaction field.<br></span> J Chem Phys 108 pp. 10220-10230 (1998).<br>
<br>
Best Regards,<br>
-V<br><br><div><span class="gmail_quote">On 7/25/05, <b class="gmail_sendername">Daejoong Kim</b> <<a href="mailto:daejoongkim@stanford.edu">daejoongkim@stanford.edu</a>> wrote:</span><blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">
Hi all.<br><br>Just to make sure, I would like to ask about how dielectric constant is<br>computed with "g_dipole".<br>Do you use Kirkwood formula written as<br><br>(epsilon_r - 1)(2 epsilon_r + 1) 4 pi rho mu^2 g
<br>-------------------------------- = ---------------<br> epsilon_r k
T<br><br>where g = ( <M^2> - <M>^2 ) / N mu^2 (Kirkwood factor), mu is chemical<br>potential, rho is density.<br>Do I miss something?<br><br><br><br>Best regards,<br><br><br>Daejoong Kim<br><br>PhD candidate
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