Re: [AMBER] SMD using contact number

From: Feng Pan <>
Date: Thu, 2 May 2019 11:50:29 -0400

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.


On Wed, May 1, 2019 at 10:41 AM Chem Jubilant <>

> 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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> AMBER mailing list

Feng Pan
North Carolina State University
Department of Physics
AMBER mailing list
Received on Thu May 02 2019 - 09:00:03 PDT
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