[gmx-users] energy minimization error

李睿 moonfine at mail.sdu.edu.cn
Wed Apr 11 11:13:24 CEST 2007


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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