[gmx-users] g_density -ed

David van der Spoel spoel at xray.bmc.uu.se
Thu Feb 14 11:08:26 CET 2002

On Thu, 14 Feb 2002, Christofer Hofsäß wrote:

>I want to calculate the electron density with the help of g_density -ed.
>Thereby the program requires the file electrons.dat as further input
>file. How does that datafile exactly have to look like?
It says when you do -h

Compute partial densities across the box, using an index file. Densities 
in kg/m^3, number densities or electron densities can be calculated. For 
electron densities, a file describing the number of electrons for each 
type of atom should be provided using -ei. It should look like:
   atomname = nrelectrons
   atomname = nrelectrons

>Why is it listed as output file in g_density -h if it is an obligatory
>input file? 
It is only obligatory with the -ed output option...
(btw I've never used the  program...)

>Best regards,
>Christofer Hofsaess
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>gmx-users at gromacs.org
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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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