Dear Mark,
I read the manual few times looking for a clue. The only thing I could
understand it that epsilon_rf is not taking inti account if I don't use
reaction field.
Best, Itamar.
Mark Abraham wrote:
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.
Mark
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