On Mon, Sep 16, 2013 at 9:00 AM, Gargi Borgohai <gargib2011.gmail.com>wrote:
> Daer AMBER Users,
>
> Will you please tell me what is the utility of rem.log file generated along
> with REMD simulation? Is it necessary to reweighting of data generated in
> REMD simulation?
>
It can be used for that, yes. It tells you the temperature of each replica
before and after each exchange attempt, the potential energy of each
replica at each exchange attempt, and finally which replicas successfully
exchanged. The file is useful for any application that requires any of
that information. Reweighting is an example.
HTH,
Jason
--
Jason M. Swails
BioMaPS,
Rutgers University
Postdoctoral Researcher
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Received on Mon Sep 16 2013 - 07:30:03 PDT
