Re: AMBER: simulated annealing

From: Holly Freedman <freedman.phys.ualberta.ca>
Date: Thu, 21 Feb 2008 13:52:42 -0700

Thank you, Prof. Case. I think you are right - I just didn't have the bugfix applied yet.
Holly

> On Thu, Feb 21, 2008, Holly Freedman wrote:
>
> > I am trying to do annealing after have heated my system to 700K. The
> > input file I am using is pasted below. My problem is that the system
> > is cooling much faster than the input file seems to be asking it
> > to: After only 1400 steps the temperature is down to 325.
>
> A wild guess: you are running Amber 8 and have not applied bugfix.25.
>
> If that is the case, the fix is simple. Otherwise, we would have to
> investigate more.
>
> ....dac
>
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--
Department of Physics, University of Alberta
Edmonton CANADA
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Received on Sun Feb 24 2008 - 06:07:29 PST
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