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.
-Justin
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
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
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