Molecular dynamics in systems with multiple time scales: Systems with stiff and soft degrees of freedom and with short and long range forces

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Abstract
When there are high and low frequency motions in systems with long and short range forces a judicious choice of reference system leads to very large accelerations in molecular dynamic (MD) simulations. Building on our previous work where we have developed reference system methods for systems with high frequency oscillators, disparate masses, or long range forces, we present a double reference system method which leads to acceleration of as much as 20 in systems consisting of 864 molecules with Lennard‐Jones (12‐6) forces. Much larger savings should be achieved when this method is applied to longer range forces and larger systems.