[Fwd: Re: [gmx-users] calculating dielectric constant]

[David van der Spoel]

Hi David,

Yes, I run the mdrun at T=425K. I simulated the simplest ionic liquid
(mmimCl).  I don't find the reported dielectric constant of this one,
but I have some reported data of some other ionic liquid at hand,
epsilon~ 10 - 20.  Therefore, the data from gromacs is quite big.
(Should I provid the index.ndx with the molecular number? I don't think
so. But I am not sure about it. And I don't how to get the index.ndx
file with the molecular number.
http://www.gromacs.org/pipermail/gmx-developers/2003-December/000714.html )

For ionic liquids one expects the dielectric constant to be high. 10-20 
looks way too low.
Check convergence of the dielectric constant by looking at epsilon.xvg



-- 
David.
________________________________________________________________________
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,  	75124 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://folding.bmc.uu.se
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