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

From: Jason Swails <jason.swails.gmail.com>
Date: Wed, 30 Nov 2016 16:31:39 -0500

On Wed, Nov 30, 2016 at 11:38 AM, Hyun <biophysics1.gmail.com> wrote:

> 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 ?
>

‚ÄčI do not think so. You may be able to calculate what you want using
energy decomposition, but that is not as flexible as what you describe here.

HTH,
Jason

-- 
Jason M. Swails
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Received on Wed Nov 30 2016 - 14:00:03 PST
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