[gmx-users] metal_ligand complex

[tarak karmakar]

Thanks Justin

Yah! We can run steered MD or Umbrella Pulling ( sampling) for this
purpose. But one thing I am wondering that how to move the entire
complex. In my model there are no covalent bond ( bonding info)
between the metal and ligands. So how to select a particular point in
the complex to tie a spring with an atom in the ligand  binding site ?

thanks
Tarak