Hi,<br>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?<br>
Thanks,<br>Manik<br clear="all"><br>-- <br>_________________<br>HAPAX LEGOMENA<br>