[gmx-users] error during energy minimization

[Itamar Kass]

   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:  
http://www.ls.huji.ac.il/~membranelab/itamar/itamar_homepage.html
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