[gmx-users] (no subject)
spoel at xray.bmc.uu.se
Tue Oct 5 21:34:40 CEST 2004
On Tue, 2004-10-05 at 16:23, Marc Bruning wrote:
> dear list,
> during a position restrained mdrun of one protein with two ligands buried
> inside, one of the ligands jumps out of the protein into the solvent despite
> the positional restraints. a pr simulation using the "jumping" ligand alone
> works fine. maybe something is wrong with the interaction between the
> ligands? is this a known problem?? thank you in advance for any help,
you sure it isn't PBC?
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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://xray.bmc.uu.se/~spoel
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