tetrahedral atoms united atom representation non bonded terms much computationally costly calculate full since typical atom bonded neighbors interacts every atom molecule fortunately van der waals term falls rapidly typically modeled using '' lennard jones potential'' means attractive forces fall distance ''r'' sup minus sup repulsive forces ''r'' sup minus sup r represents distance two atoms repulsive part ''r'' sup minus sup however unphysical repulsion increases exponentially description van der waals
Natural science Chemistry Molecular mechanics