[gmx-users] Center of mass restraints

[Daniel Burns]

Hello,

I have identified a set of amino acid residues that surround a small
molecule binding site.  How would I go about restraining the small molecule
ligand to the center of mass of the surrounding residues?  I want the
molecule to be able to bounce around in the binding site to let if find the
most energetically favorable configuration.

Thank you!

Dan