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.
-Justin
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
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
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