[gmx-developers] Re: gmx-developers Digest, Vol 31, Issue 8

[David van der Spoel]

Qiao Baofu wrote:
> To David,
> 
> The other liquids have dielectric constant 10-20. Because they are  not 
> quite different, similar data are expected , the same order of magnitude 
> at least. 

what liquids
where does the data come from
it just does not make sense.

> 
> To Axel,
> 
> In P. 18/19/21 of your .ppt file, epsilon(0) is used. Is it the same as 
> the relative permittivity?  To my knowledge relative permittivity is 
> generally represent as epsilon(r)? And did you do these MD simulaions in 
> Gromacs, or run the MD in gromacs, then write a program to calculate the 
> dielectric constant by yourself?
> 
epsilon_r is always 1 in gromacs, see recent post on users list.


> 
> 
> 2006/11/15, gmx-developers-request at gromacs.org 
> <mailto:gmx-developers-request at gromacs.org> 
> <gmx-developers-request at gromacs.org 
> <mailto:gmx-developers-request at gromacs.org>>:
> 
> 
> 
>     Today's Topics:
> 
>        1. calculating dielectric constant (Qiao Baofu)
>        2. Re: calculating dielectric constant (David van der Spoel)
>        3. Re: calculating dielectric constant (Axel Kohlmeyer)
>        4. Re: calculating dielectric constant (Berk Hess)
> 
> 
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-- 
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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