[gmx-users] range checking error

[Naser, Md Abu]

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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