On Fri, May 11, 2012 at 9:02 AM, George Tzotzos <gtzotzos.me.com> wrote:
> Jason,
>
> Thanks. Actually I'm using Amber 11 and my intention is NOT to run REMD. I
> do not want to titrate any of the ionisable residues.
>
Then this is not constant pH MD. I suggest you read the original paper
about constant pH MD implemented in Amber:
http://onlinelibrary.wiley.com/doi/10.1002/jcc.20139/abstract
HTH,
Jason
--
Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Candidate
352-392-4032
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Received on Fri May 11 2012 - 12:30:03 PDT
