[gmx-users] (no subject)

Marc Bruning bruning at mpghdb.desy.de
Tue Oct 5 16:23:11 CEST 2004

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,


More information about the gromacs.org_gmx-users mailing list