[gmx-users] nsgrid.c problem

Mahnam mahnam at ibb.ut.ac.ir
Wed Oct 11 08:57:55 CEST 2006

In God We Trust
Hello Dear gmx users
I made a topology and a gro file for a modified protein,when I run mdrun for 
energy minimization it says 
"Program mdrun, VERSION 3.3.1
Source code file: nsgrid.c, line: 226
Range checking error:
Explanation: During neighborsearching, we assign each particle to a grid
based on its coordinates. If your system contains collisions or parameter
errors that give particles very high velocities you might end up with some
coordinates being +-Infinity or NaN (not-a-number). Obviously, we cannot
put these on a grid, so this is usually where we detect those errors.
Make sure your system is properly energy-minimized and that the potential
energy seems reasonable before trying again.
Variable ci has value -2147483648. It should have been within [ 0 .. 1521 ]
Please report this to the mailing list (gmx-users at gromacs.org)"
I checked my topology and my gro files ,but it seems they are correct ,would 
you please  tell me what is incorrect and what is ci variable.

Many thanks in advance for your help and your reply.
Sincerely yours
Karim Mahnam
Institute of  Biochemistry  and  Biophysics (IBB)
Tehran University 
P.O.box 13145-1384
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