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LP

This type specifies the Lennard-Jones potential with periodic boundary conditions (minimum image convention.[29] The box lengths in the $x$, $y$ and $z$ directions and the cutoff (as a fraction of the smallest box length) must be specified using the PARAMS keyword in the odata file. Setting a negative value for the cutoff fraction means that all minimum images are included. Subroutines used: ljpdiff. If the BINARY keyword is specified then a binary Lennard-Jones potential is used[30] along with subroutine ljpbin or ljpshift.



David Wales 2002-10-28