Re: [AMBER] REMD at constant pH

From: Adrian Roitberg <roitberg.qtp.ufl.edu>
Date: Tue, 15 Feb 2011 14:34:29 +0100

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
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-- 
                            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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Received on Tue Feb 15 2011 - 06:00:04 PST
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