[AMBER] selection of the residues when using MM-GBSA

From: Hyun <biophysics1.gmail.com>
Date: Wed, 30 Nov 2016 08:38:08 -0800

Hi All

I have a question about calculating the binding energy with MM-GBSA in
Amber Sanders.

Is there any way to choose the specific(partial) residues(group) of the
ligand instead of whole ligand when calculating the binding energy with
MM-GBSA in Amber ?

For example:

define energy groups in mdp file from the Gromacs.

Thanks


Hyun
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Received on Wed Nov 30 2016 - 09:00:02 PST