2007/3/8, Itamar Kass <[EMAIL PROTECTED]>:
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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