SetH:
Did you get an answer to your "Currently my approach is to run several
annealing runs consecutively using the last coordinates as the starting
coordinates for the next run"of last May?
I would be much interested in the script to perform that re-using of last
coordinates, as a way to reach the global minimum (for natural products, not
proteins or nucleic acids)
Thanks
francesco pietra
>Subject: AMBER: Simulated Annealing - Best way to create randomness
>From: Seth Lilavivat (sethl_at_gatech.edu)
>Date: Fri May 04 2007 - 15:42:18 CDT
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>Dear Amber Users,
>What is the best way to create different structures over the same annealing
>algorithm? Is it unsual to start an annealing run with an initial temperature?
> Currently my approach is to run several annealing runs consecutively using
the
>last coordinates as the starting coordinates for the next run.
>Thanks,
>Seth
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Received on Sun Jul 08 2007 - 06:07:50 PDT
