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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
,
and
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