A LEAP-FROG ALGORITHM FOR STOCHASTIC DYNAMICS

A third-order algorithm for stochastic dynamics (SD) simulations is proposed, identical to the powerful molecular dynamics leapfrog algorithm in the limit of infinitely small friction coefficient gamma. It belongs to the class of SD algorithms, in which the integration time step Delta t is not limited by the condition Delta t << gamma(-1), but only by the properties of the systematic force. It is shown how constraints, such as bond length or bond angle constraints, can be incorporated in the computational scheme. It is argued that the third-order Verlet-type SD algorithm proposed earlier may be simplified without loosing its third-order accuracy. The leap-frog SD algorithm is proven to be equivalent to the verlet-type SD algorithm. Both these SD algorithms are slightly more economical on computer storage than the Beeman-type SD algorithm.