Re: AMBER: simulated annealing

From: David A. Case <case.scripps.edu>
Date: Thu, 21 Feb 2008 12:04:26 -0800

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

-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber.scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo.scripps.edu
Received on Sun Feb 24 2008 - 06:07:28 PST
Custom Search