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

Itamar Kass ikass at uq.edu.au
Thu Mar 8 03:28:46 CET 2007

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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"Prediction is very difficult, especially about the future" - Niels Bohr

| Itamar Kass
| Postdoctoral Research Fellow
| Molecular Dynamics Group
| School of Molecular and Microbial Sciences (SMMS)
| Chemistry Building (#68)
| The University of Queensland
| St. Lucia Campus, Brisbane, QLD 4067
| Australia
| Tel: +61 7 3346 9922
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| email: ikass at uq.edu.au

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