[gmx-users] COM dummy atom and docking

Stephen Allen sca21 at cam.ac.uk
Tue Apr 30 16:44:08 CEST 2002

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?


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