[gmx-users] mdrun problem
mahnam at ibb.ut.ac.ir
Wed Jan 4 12:20:00 CET 2006
In the name of God
i constraint one water molecule in active site my protein.
When I run mdrun with md.mdp ,it says:
Program mdrun, VERSION 3.3
Source code file: nsgrid.c, line: 226
Range checking error:
Explanation: During neighbor searching, 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 .. 2744 ]
Please report this to the mailing list (gmx-users at gromacs.org)
Would you please tell me what it means.
Thank you very much in advance
Institute of Biochemistry and Biophysics (IBB)
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