[gmx-users] Potential Tables.

[David van der Spoel]

On Tue, 8 Jan 2002, Mehmet Suezen wrote:

>Hi All,
>
>I`ll ask an other novice user question :-). I couldn`t figure out how to
>specify 
>different user defined potential tables for different interactions.
>Obviously,
>single table statement in .mdp file would not be sufficent. As I
>understand 
>topology file might have those interaction descriptions but how?
You set the variables in the mdp file and you pass a table.xvg file to
mdrun. There are two (contradictory) explanations in the manual. You need
a single file with 7 columns of data: x, and 6 y values. There are also
some sample files in /usr/local/gromacs/share/top


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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