[gmx-users] (no subject)
tsjerkw at gmail.com
Thu Feb 7 09:58:59 CET 2008
Please do give your post a descriptive title...
You likely have a serious problem with your topology or with your
simulation cell. Can't tell without more information. Did grompp give
any warnings? Double check your input.
On Feb 7, 2008 9:44 AM, mahendra awale <mahendra123awale at gmail.com> wrote:
> i am doing I am doing a steepest descent for the initial mdrun for a peptide
> and it
> gives me the following error.
> following step i have done
> nohup mdrun -deffnm pr &
> 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 .. 4913 ]
> Please report this to the mailing list (gmx-users at gromacs.org)
> Please advice.
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Tsjerk A. Wassenaar, Ph.D.
Junior UD (post-doc)
Biomolecular NMR, Bijvoet Center
3584 CH Utrecht
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