[gmx-users] COM dummy atom and docking

[Stephen Allen]

Hi all,
I'm trying to perform the docking of a ligand to a protein moelcule using
gromacs.  Is there a way of generating a dummy atom at the centre of mass for
each molecule as a linear combination of atoms, so i can use a distance restraint
to bring the two molecules together?  Is there a better, or simpler way of
getting gromacs to perform a docking?

Thanks
Steve