[gmx-users] energy minimization error
leafyoung81-group at yahoo.com
Wed Apr 11 11:31:12 CEST 2007
Check your trajectory to visually check whether it has exploded. This
may lead you to check all your input files, especially the mdp files.
This error may happen even in good settings, but Variable ci shall not
differ much from the desired range. In that case, I will turn Pressure
coupling off nd restart the simulation from an earlier time.
On 4/11/2007 5:13 PM, ?? wrote:
> I am new of gromacs. I am running a sample following the Tutorial for Drug -
> Enzyme Complex,which was written by John E.Kerrigan,Ph.D.
> When I run the energy minimization ,it has error as followed.
> 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 .. 11500 ]
> Please report this to the mailing list (gmx-users at gromacs.org)
> I don't know Why it has such error? What should I do? Can you help me?
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