From: Jérôme Hénin (jhenin_at_ifr88.cnrs-mrs.fr)
Date: Fri Oct 07 2011 - 05:27:13 CDT
You could implement this with Tcl scripting: define a callback
procedure that requests the total energy, and terminates the
minimization (calls 'exit') when your convergence criterion is met.
On 7 October 2011 11:54, Norman Geist <norman.geist_at_uni-greifswald.de> wrote:
> thanks for your interest. Well I just wondered because the criteria for a
> successful minimization is that the total energy of the system doesn't
> fluctuate anymore (mostly). Namd could see that during runtime as it prints
> out the energies. I know that feature from the Amber package, where the
> minimization stops then and one can save computing time, with not running a
> minimization where nothing will change for hours or days or even weeks
> (depending on system size). Especially when running a new system, one can
> make weak expectations for the time needed for the minimization, often too
> high, sometimes too short also. If the minimization could decide on its one
> when it is finished, that would be nice, wouldn't it?
> Well that was just a question for my interest.
> Norman Geist.
> -----Ursprüngliche Nachricht-----
> Von: owner-namd-l_at_ks.uiuc.edu [mailto:owner-namd-l_at_ks.uiuc.edu] Im Auftrag
> von Boyang Wang
> Gesendet: Freitag, 7. Oktober 2011 10:56
> An: Norman Geist
> Cc: namd-l_at_ks.uiuc.edu
> Betreff: Re: namd-l: Minimization doesn't stop when converged
> Hi Norman,
> during minimization, there is no momentum or temperature, so namd is always
> On Fri, Oct 7, 2011 at 4:48 PM, Norman Geist <norman.geist_at_uni-greifswald.de
>> I would just like to ask if there’s a special reason why namd doesn’t have
>> the feature to break the minimization when the total energy gets constant=
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