[gmx-users] (no subject)

[Marc Bruning]

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,

regards,
marc