Hi, Jubilant
Can you explain the definition of the number of contacts you want to use,
if it is something similar with number of bonds, I think you can
use the reaction coordinate N_OF_BONDS and use &smd module to do SMD.
Best
Feng
On Wed, May 1, 2019 at 10:41 AM Chem Jubilant <jubilant.chem.gmail.com>
wrote:
> Amber users,
>
> Can I use number of contacts between protein and ligand as driving factor
> in steered MD?
> I want to pull the ligand from protein using contact numbers.
> Anyone done that? Any tutorials or manual explaining that?
>
> Thanks,
> Jubilant
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--
Feng Pan
PostDoc
North Carolina State University
Department of Physics
Email: fpan3.ncsu.edu
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Received on Thu May 02 2019 - 09:00:03 PDT
