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 ?
>
I 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
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Wed Nov 30 2016 - 14:00:03 PST
