[gmx-users] calculating dielectric constant

Qiao Baofu qiaobf at gmail.com
Mon Nov 13 16:53:17 CET 2006

Hi all,

I have some question about calculating dielectric constant:
1. From the manual, it seems that there are two methods to calculate the
dielectric constant: a. use g_dipoles -temp 400 -f -s directly, b) use
g_dipoles -nonormalize -corr total  -c dipcorr.xvg, then g_dielectric -f
dipcorr.xvg -o epsw.xvg. (Please correct me if the commandlines are wrong).
Thus I want to know the difference between them.
2. If I want to calculate the dielectric constant, must I use the Reaction
Field in the couloumbtype? Now I have some results from PME. Can I use these
results directly to calculate the dielectric constant?

Thanks very much in advances!

Sincerely yours,
Baofu Qiao
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