[gmx-users] g_dipoles (2)

[David van der Spoel]

On Mon, 27 May 2002, Rainer Boeckmann wrote:

>another mysterious thing: g_dipole crashes with segmentation fault when
>the atom
>with atomnumber = (total molecule number +1) is subject to analysis. As
>for the
>first mail, the analysis is done for a lipid bilayer in water, gromacs
>version
>3.1.3.
Index file should contain molecule numbers. If you want to compute the
dielectric constant it's better to use the -enx option to read the system
dipole from the energy file.

epsilon_rf should be the epsilon you used for reaction field or PME. If
you use another value you will get strange results.


Groeten, David.
________________________________________________________________________
Dr. David van der Spoel, 	Biomedical center, Dept. of Biochemistry
Husargatan 3, Box 576,  	75123 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://zorn.bmc.uu.se/~spoel
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