[gmx-users] A special type of interaction
David van der Spoel
spoel at xray.bmc.uu.se
Mon Apr 23 12:44:46 CEST 2007
Александр Журавлев wrote:
> Hallo Gromacs users! Let me ask you a question. In my ligand-receptor system I have a special type of interaction between aromatic rings of amono acid and ligand, that depends significantly on the distance and angle between two aromatic planes. What type of constraints should I use in the top file to specify this interaction and its energy for a given position?
> Thank you!
please be more specific.
can't you model it as atom-atom interactions?
constraints won't help you.
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David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596, 75124 Uppsala, Sweden
phone: 46 18 471 4205 fax: 46 18 511 755
spoel at xray.bmc.uu.se spoel at gromacs.org http://folding.bmc.uu.se
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