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JM

This uses Murrell's two- plus three-body potential[24,25,26,27,28] with periodic boundary conditions (minimum image convention.[29] A JMparams file must exist as for type JC. (Be warned that in previous versions the first three lines of JMparams were assumed to contain the square roots of 2, 3 and 6). Four additional real parameters must be given after the search type and maximum step size specification, these being the $x$, $y$ and $z$ dimensions of the periodic cell and the cutoff, respectively. I do not think the code has been tested for any non-cubic unit cells. The cutoff should not be greater than half the box length.[29] Subroutines used: jmep, jm2p, jm3p.



David Wales 2002-10-28