[gmx-users] error during energy minimization

[David]

On Mon, 2005-02-21 at 16:16 +0000, 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
You are running md not em.

> 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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-- 
David.
________________________________________________________________________
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,          75124 Uppsala, Sweden
phone:  46 18 471 4205          fax: 46 18 511 755
spoel at xray.bmc.uu.se    spoel at gromacs.org   http://xray.bmc.uu.se/~spoel
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