[gmx-users] PME, epsilon_rf and dielectric constant calculation

Qiao Baofu qiaobf at gmail.com
Thu Mar 8 09:01:47 CET 2007

2007/3/8, Itamar Kass <ikass at uq.edu.au>:
> Dear all,
> I wish to calculate the dielectric constant of small molecules liquids.
> In order to do so, I am simulating the system using PME, with epsilon_r
>                 = 1.
> I have few questions:
> 1. What is the meaning of epsilon_rf when I am using PME, if it
> important, what it should be?
> 2. Whet is the best way to calculate the dielectric constant of the
> simulation box, does g_dipole is enough or should I use g_dielectric also.

g_dipole is to calculate the  static dielectric constant, g_dielectric is to
calculate the frenquency-dependent dielectric constant.

Best, Itamar
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Sincerely yours,
Baofu Qiao, PhD
Frankfurt Institute for Advanced Studies
Max-von-Laue-Str. 1
60438 Frankfurt am Main, Germany TEL:+49-69-7984-7529
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