Hi,
I don't believe the current implementation has that, nor do I think it is
such a trivial thing to do.
Is there a paper that you know of where they did such a thing? What you
might want to do
is do regular replica exchange and restrain the enzyme. This can be done
easily in the last
few versions of AMBER.
--Dan
On Fri, Jan 14, 2011 at 7:31 AM, Hector A. Baldoni <hbaldoni.unsl.edu.ar>wrote:
> Dear Amber Users,
>
> In amber11, does it possible to setup a REMD simulation of an enzyme +
> substrate complex but replicating the substrate only? If yes, would someone
> tell me how to do it.
>
> Many Thank you in advance.
> H.A.B.
>
>
> ---------------------------------
> Dr. Hector A. Baldoni
> Departamento de Quimica
> Universidad Nacional de San Luis
> Chacabuco 917 (D5700BWS)
> San Luis - Argentina
> hbaldoni at unsl.edu.ar
> Tel.:+54-(0)2652-423789 ext. 157
> ----------------------------------
>
>
> _______________________________________________
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> http://lists.ambermd.org/mailman/listinfo/amber
>
--
Dr. Daniel J. Sindhikara
Institute for Molecular Science
E-mail: sindhikara.gmail.com
Website: http://sites.google.com/site/dansindhikara/
--
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Received on Thu Jan 13 2011 - 20:00:04 PST
