[gmx-users] RE: Error in mdrun

Nimesh Jain nimeshjain2010 at u.northwestern.edu
Thu Sep 30 17:00:03 CEST 2010


I keep getting the following error when I do mdrun:

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.

I moved the particles sufficiently apart so that there are no overlaps. I
still get this error. Can someone tell me what else can I do?

Please let me know if you need any other info.

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