[gmx-users] error during energy minimization

shailza singh shailza_iitd at yahoo.com
Mon Feb 21 17:16:33 CET 2005

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,   
            Box[    1]={         nan,          inf,   
            Box[    2]={         nan,          nan,   
         Can not fix pbc.
Fatal error: ci = -1 should be in 0 .. -1 [FILE
nsgrid.c, LINE 218]

Please help
Thanking you in advance

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