[gmx-users] Infinite force on an atom
manik.mayur at gmail.com
Wed Dec 3 19:37:04 CET 2008
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?
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