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<P><FONT SIZE=2>Hi Giacomo,<BR>
<BR>
That is due to the bad starting structure. You might want to try with small time step and with no constrain.<BR>
<BR>
With regards,<BR>
<BR>
Abu Naser<BR>
<BR>
School Of Life Sciences<BR>
Heriot-Watt University<BR>
Edinburgh EH14 4AS<BR>
Email: mn2@hw.ac.uk<BR>
Phone: +44(0)1314518265<BR>
Fax : +44(0) 131 451 3009<BR>
<BR>
<BR>
<BR>
<BR>
<BR>
<BR>
-----Original Message-----<BR>
From: gmx-users-bounces@gromacs.org on behalf of Giacomo Bastianelli<BR>
Sent: Tue 05/12/2006 10:16 AM<BR>
To: Discussion list for GROMACS users<BR>
Subject: [gmx-users] range checking error<BR>
<BR>
Dear Users,<BR>
<BR>
I am running MD of an homology model and even with a<BR>
long energy minimization step a still get this error message:<BR>
<BR>
Range checking error:<BR>
Explanation: During neighborsearching, we assign each particle to a grid<BR>
based on its coordinates. If your system contains collisions or parameter<BR>
errors that give particles very high velocities you might end up with some<BR>
coordinates being +-Infinity or NaN (not-a-number). Obviously, we cannot<BR>
put these on a grid, so this is usually where we detect those errors.<BR>
Make sure your system is properly energy-minimized and that the potential<BR>
energy seems reasonable before trying again.<BR>
<BR>
Variable ci has value -2147483648. It should have been within [ 0 .. 1200 ]<BR>
Please report this to the mailing list (gmx-users@gromacs.org)<BR>
<BR>
Thanks in advance,<BR>
<BR>
Giacomo Bastianelli<BR>
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