[gmx-users] Infinite force on an atom

Justin A. Lemkul jalemkul at vt.edu
Wed Dec 3 20:00:04 CET 2008

Manik Mayur wrote:
> Hi,
> I have developed a co-ordinate file for Argon atoms bounded by wall 
> atoms with properties same as Argon. When I am doing the energy 
> minimization, it shows a max. force equal to inf. on a certain atom. 
> This is for the case when I am using "simple" in the neighbour search, 
> when I use "grid" it give a "Range checking error". I would be thankful 
> if somebody could suggest where I am going wrong. Is there a problem 
> with the co-ordinate file?

There is either severe atomic overlap or there are problems with the parameters 
you're applying.  It's hard to guess.  If you search the archive for "range 
checking error" you'll find over 200 posts about this type of problem, among 
which there are bound to be some useful suggestions.


> Thanks,
> Manik
> -- 
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Justin A. Lemkul
Graduate Research Assistant
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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