[gmx-users] energy minimization error

[李睿]

hello,everyone

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@gromacs.org)


I don't know Why it has such error? What should I do?  Can you help me?


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[gmx-users] lesstif compile

[李睿]

Dear gmx users:
I am a novice.
I learn from posts that ngmx requires Motif,  so I want install the lesstif.
However, When I begin to ./configure, it warns "The development package of the X
window system is required to compile lesstif must be at least X11 r5". What's
wrong with it? What should I do?



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[gmx-users] How can I uninstall the old version?

[李睿]

Dear gmx users:
I am a novice.
I want to install a new version Gromacs, but there is an old version in my
computer. How can I uninstall the old version?
Thank you! 


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