[gmx-users] range checking error

Naser, Md Abu mn2 at hw.ac.uk
Tue Dec 5 12:24:47 CET 2006

Hi Giacomo,

That is due to the bad starting structure. You might want to try with small time step and with no constrain.

With regards,

Abu Naser 

School Of Life Sciences 
Heriot-Watt University 
Edinburgh EH14 4AS 
Email: mn2 at hw.ac.uk
Phone: +44(0)1314518265 
Fax : +44(0) 131 451 3009 


-----Original Message-----
From: gmx-users-bounces at gromacs.org on behalf of Giacomo Bastianelli
Sent: Tue 05/12/2006 10:16 AM
To: Discussion list for GROMACS users
Subject: [gmx-users] range checking error
Dear Users,

I am running MD of an homology model and even with a
long energy minimization step a still get this error message:

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 .. 1200 ]
Please report this to the mailing list (gmx-users at gromacs.org)

Thanks in advance,

Giacomo Bastianelli
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