<br><br><div><span class="gmail_quote">2007/3/8, Itamar Kass <<a href="mailto:ikass@uq.edu.au">ikass@uq.edu.au</a>>:</span><blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">
Dear all,<br><br>I wish to calculate the dielectric constant of small molecules liquids.<br>In order to do so, I am simulating the system using PME, with epsilon_r<br> = 1.<br><br>I have few questions:<br>1. What is the meaning of epsilon_rf when I am using PME, if it
<br>important, what it should be?<br>2. Whet is the best way to calculate the dielectric constant of the<br>simulation box, does g_dipole is enough or should I use g_dielectric also.</blockquote><div><br>g_dipole is to calculate the static dielectric constant, g_dielectric is to calculate the frenquency-dependent dielectric constant.
<br> </div><br><blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">Best, Itamar<br>_______________________________________________<br>gmx-users mailing list
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</a><br></blockquote></div><br><br clear="all"><br>-- <br>Sincerely yours,<br>**********************************************<br>Baofu Qiao, PhD<br>Frankfurt Institute for Advanced Studies<br>Max-von-Laue-Str. 1<br>60438 Frankfurt am Main, Germany TEL:+49-69-7984-7529
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