This uses Murrell's two- plus three-body
potential[48,49,50,51,52] with periodic boundary
conditions (minimum image convention.[53]
A JMparams file must exist as for type JC. (In previous versions the
first three lines of JMparams were assumed to contain
the square David Waless 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.[53]
Subroutines used: jmep, jm2p, jm3p.
David Wales
2015-11-16