[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
> be.  
> I also got very small coulomb SR energies for 1ns MD of similar
> system.
> 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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