LP

This type specifies the Lennard-Jones potential with periodic boundary conditions (minimum image convention.[53] 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[55] along with subroutine ljpbin or ljpshift.



David Wales 2017-09-21