AMBER Archive (2008)

Subject: Re: AMBER: simulated annealing

From: Holly Freedman (freedman_at_phys.ualberta.ca)
Date: Thu Feb 21 2008 - 14:52:42 CST

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
>
> -----------------------------------------------------------------------
> The AMBER Mail Reflector
> To post, send mail to amber_at_scripps.edu
> To unsubscribe, send "unsubscribe amber" to majordomo_at_scripps.edu 

--
Department of Physics, University of Alberta
Edmonton CANADA

-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber_at_scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo_at_scripps.edu