[gmx-users] Potential Tables.
David van der Spoel
spoel at xray.bmc.uu.se
Tue Jan 8 20:00:01 CET 2002
On Tue, 8 Jan 2002, Mehmet Suezen wrote:
>I`ll ask an other novice user question :-). I couldn`t figure out how to
>different user defined potential tables for different interactions.
>single table statement in .mdp file would not be sufficent. As I
>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
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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