[gmx-users] SR and LJ energies
David van der Spoel
spoel at xray.bmc.uu.se
Fri Jun 17 12:52:27 CEST 2005
On Fri, 2005-06-17 at 12:40 +0200, Michal Kolinski wrote:
> Thank you for comment. I really don’t know where the problem might
> I also got very small coulomb SR energies for 1ns MD of similar
> Maybe there is some problem with my *.mdp file.
Do you have any hydrogen bonds between ligand and protein? One HB is
roughly 20 kJ/mol.
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://xray.bmc.uu.se/~spoel
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