Re: Minimization doesn't stop when converged

From: Boyang Wang (pkuwangboyang_at_gmail.com)
Date: Sat Oct 08 2011 - 01:25:24 CDT

Hi Norman,

one way to do it is to run NAMD interactively on the screen and stop the
minimization by Ctrl+C when you see the energy constant. Remember to save
the last frame as the restart files for the new run.

Boyang

On Fri, Oct 7, 2011 at 5:54 PM, Norman Geist <norman.geist_at_uni-greifswald.de
> wrote:

> Hi,
>
> 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.
>
> thanks
>
> 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
> searching.
>
> Best,
> Boyang
>
> On Fri, Oct 7, 2011 at 4:48 PM, Norman Geist <
> norman.geist_at_uni-greifswald.de
> > wrote:
>
> > Hi,****
> >
> > 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=
>
>

-- 
Boyang Wang, Ph.D.

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