[gmx-users] PME, epsilon_rf and dielectric constant calculation
ikass at uq.edu.au
Thu Mar 8 03:05:19 CET 2007
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
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.
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