[gmx-users] metal_ligand complex

tarak karmakar tarak20489 at gmail.com
Tue Dec 4 05:55:55 CET 2012

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 ?


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