[gmx-users] table force-field

Justin A. Lemkul jalemkul at vt.edu
Tue Aug 5 13:14:12 CEST 2008

Alexandr Malafeev wrote:
> Hi Gromacs Users,
> In my simulation I have use very complicated potential, I obtained this 
> potential from Boltzman Inversion of rdf, but when I trying run 
> simulation I get error
> 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.
> Can you help me?

There are two potential sources of error here.  Either there is something wrong 
with the potential function you're using (i.e., a typo or miscalculation) or you 
have a physically unrealistic system.  Did you do energy minimization, and did 
it converge to an appropriate potential energy, as the mdrun output says?

Without knowing more about your system or the run parameters, it is difficult to 
give more details.


> Thanks in advance. 
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Justin A. Lemkul
Graduate Research Assistant
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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