[gmx-users] PME, epsilon_rf and dielectric constant calculation
mark.abraham at anu.edu.au
Thu Mar 8 03:17:39 CET 2007
> 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?
Have you looked in section 7.3?
> 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.
I don't know.
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