[gmx-users] energy minimization

[Itamar Kass]

   This indicats thet your system was minimized, as long as you saw lowering of
the energy during the EM.
      Itamar.


Quoting flavia at lncc.br:

> Hi everybody,
>
> I'm a new gromacs user and I am having problems while trying to minimize
> energy.
>  I have a system with Protein + TFE + water and only get the same kind of
> result:
>
> Steepest Descents converged to machine precision in 113 steps,
> but did not reach the requested Fmax < 100.
> Potential Energy  = -1.59634647278947e+13
> Maximum force     =  1.11162275955399e+25 on atom 469
> Norm of force     =  1.57207198280386e+25
>
> I'd like to know how can I improve results, once I can only realize a
> molecular
> dynamics after the system is reasonably stable.
>
> I'd appreciate any help.
>
> Thanks,
>
> Flavia
>
>
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Computers are like airconditioners... They don't work well with Windows
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********************************************

===========================================
| Itamar Kass
| The Alexander Silberman
| Institute of Life Sciences
| Department of Biological Chemistry
| The Hebrew University, Givat-Ram
| Jerusalem, 91904, Israel
| Tel: +972-(0)2-6585146
| Fax: +972-(0)2-6584329
| Email: ikass at cc.huji.ac.il
| Homepage: http://www.ls.huji.ac.il/~membranelab/itamar/itamar_homepage.html
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