[gmx-users] energy minimization

[flavia at lncc.br]

Thanks for answering, Itamar.

But what I have, in fact, is the same error as Hector,

Fatal error: ci = -2147483648 should be in 0 .. 2743

When I use double precision I can ocasionally overcome this problem.  But I
still have large variations in energy and I have problems when I proceed with
molecular dinamics.

I know it happens because of the inclusion of TFE molecules.  I was advised to
make a separete program, out of gromacs, for the inclusion of TFE.  But before,
I would like to certify myself if I couldn't solve this problem with GROMACS.

Flavia

Citando Itamar Kass <ikass at cc.huji.ac.il>:

>    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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>
>
> ********************************************
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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
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