JM

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 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.[53] Subroutines used: jmep, jm2p, jm3p.



David Wales 2017-09-25