[gmx-users] g_dipoles

David van der Spoel spoel at xray.bmc.uu.se
Tue Jan 11 16:56:50 CET 2005

On Tue, 2005-01-04 at 03:33 -0500, VISWANADHA SRIDHARA wrote:
> Hi,
> Does anyone know what does epsilonRF signify in g_dipoles.
This is only when you have used reaction field, or PME with non-zero
epsilon_surface. With cut-off you get bogus.
> And I am getting a segmentation fault, when I am using the normal .ndx
> file, but when I dont use any index file, I am getting the results. So,
> what kind of .ndx file should I use? And...
Check g_dipoles -h

> Did anyone tried to find the dielectric constant of water using spc216
> model, and does it agree with the normal value of 80?
Yes, it's 65 roughly. See e.g. J Chem Phys 108 pp. 10220-10230 (1998)

> Thanks in advance!
> Sri.
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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://xray.bmc.uu.se/~spoel

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