[gmx-users] g_dipoles (2)

David van der Spoel spoel at xray.bmc.uu.se
Mon May 27 20:33:50 CEST 2002

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
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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