Dear Adrian and Jason,
Thanks for the reply.
What's difference between temperature space and pH-space? Could you please
provide me some references?
I'm interested in simulation of protein dynamics under specific pH values. I
have AMBER 11 to work on and hope to work on it asap.
Sophia
On Tue, Feb 15, 2011 at 9:34 PM, Adrian Roitberg <roitberg.qtp.ufl.edu>wrote:
> Hi Sophia
>
> If you want your replicas in temperature space, we can try to help you.
> If you want your replicas to span pH-space, we just finished
> implementing it in amber, but the code it still being debugged. Almost
> surely we will release it for Amber 12.
>
> Best Regards
> Adrian
>
>
> On 2/15/11 2:30 PM, Cheng-I Lee wrote:
> > Dear Amber users,
> >
> > I'm looking for a tutorial to run REMD at constant pH. Does anyone know
> any
> > website that shows REMD simulation at constant pH?
> >
> > Thanks a lot!
> >
> > Best wishes,
> > Sophia
> > _______________________________________________
> > AMBER mailing list
> > AMBER.ambermd.org
> > http://lists.ambermd.org/mailman/listinfo/amber
> >
>
> --
> Dr. Adrian E. Roitberg
> Associate Professor
> Quantum Theory Project, Department of Chemistry
> University of Florida
>
> on Sabbatical in Barcelona until August 2011.
> Email roitberg.ufl.edu
>
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> http://lists.ambermd.org/mailman/listinfo/amber
>
>
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Received on Wed Feb 16 2011 - 04:00:04 PST
