To model the thermal interaction between two Lennard–Jones particles, we propose a few small modifications to the Lowe–Andersen thermostat, a well-known numerical thermostat that acts on selected pairs of particles. The simulation procedure suggested here is local and easy to implement, while retaining excellent temperature control even at low densities. But more importantly, it is no longer necessary to carry out and additional simulation just to determine the optimal value for the thermostat interaction radius and instead this value is computed directly during the main computer simulation. Because the thermostat is tailored to suit the rather popular Lennard–Jones potential we expect a widespread applicability of the thermal mechanism presented here.

为了模拟两个Lennard-Jones粒子之间的热相互作用，我们对Lowe-Andersen恒温器提出了一些小修改，该恒温器是一种众所周知的数值恒温器，作用于选定的成对粒子。这里建议的仿真过程是本地的，易于实现，即使在低密度下也能保持出色的温度控制。但更重要的是，不再需要进行额外的模拟来确定恒温器相互作用半径的最佳值，而是直接在主计算机模拟过程中计算该值。因为恒温器是为适应颇受欢迎的Lennard-Jones电位而量身定制的，所以我们期望这里介绍的热机制具有广泛的适用性。