AMBER Archive (2008)

Subject: Re: AMBER: simulated annealing

From: David A. Case (
Date: Thu Feb 21 2008 - 14:04:26 CST

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.


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