[gmx-users] error

shahrbanoo karbalaee shahrbanoo at gmail.com
Wed Dec 3 13:04:44 CET 2008

Dear justin
would you please tell me about this error.I run by gromacs version 3.3
and my file consist of  peptide,tfe ,water.I want to minimize that I
get this error.

Steepest Descents:
   Tolerance (Fmax)   =  1.00000e+03
   Number of steps    =         2000
-------------------------------------------------------        inf, atom= 3320
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 ]
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