[gmx-users] error during energy minimization

[shailza singh]

hi,
I am using Berendsen pressure coupling.

shailza.




 --- Itamar Kass <ikass at cc.huji.ac.il> wrote: 
> 
>    Can you state what is your presser coupling
> method?  Probably  
> something is wrong with the pressure coupling.  In
> case not, you can  
> try to minimize your system using other coupling
> parameters.
>          Kass.
> 
> 
> On Feb 21, 2005, at 6:16 PM, shailza singh wrote:
> 
> >
> > hi all,
> > i am novice to GROMACS and trying to perform
> energy
> > minimization for my protein.But during mdrun i
> > encountered the following error:Back Off! I just
> > backed up step177.pdb to ./#step177.pdb.1#
> > Wrote pdb files with previous and current
> coordinates
> >
> > Step 179  Warning: pressure scaling more than 1%,
> mu:
> > inf inf inf
> > Warning: Only triclinic boxes with the first
> vector
> > parallel to the x-axis and the second vector in
> the
> > xy-plane are supported.
> >          Box (3x3):
> >             Box[    0]={         inf,         
> nan,
> >       nan}
> >             Box[    1]={         nan,         
> inf,
> >       nan}
> >             Box[    2]={         nan,         
> nan,
> >       inf}
> >          Can not fix pbc.
> > Fatal error: ci = -1 should be in 0 .. -1 [FILE
> > nsgrid.c, LINE 218]
> >
> > Please help
> > Thanking you in advance
> > shailja
> >
> >
>
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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)2-6585194
> | Fax: +972-(0)2-6584329
> | Email: ikass at cc.huji.ac.il
> | Homepage:  
>
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