Tabulated potentials in molecular dynamics simulations Original Research Article

The use of tables to determine inter-particle potentials and forces can speed up determinations of these functions in classical molecular dynamics simulations by as much as a factor of four for typical potential functions. Doing so results in a loss of accuracy in the resulting trajectories and requires increased use of main memory to store the tables. An analysis of these factors indicates when it is reasonable to use tables for various forms of the interaction potentials.