Abstract: A self-consistent optimized method for the parameter λ in the modified Velocity Verlet algorithm for dissipative particle dynamics simulation developed by Groot and Warren was obtained.The simulation results showed that the optimized modified Velocity Verlet algorithm had very good temperature stability and low computation time cost in dissipative particle dynamics simulations.

摘要： 在Groot和Warren耗散粒子动力学的修正Velocity Verlet算法的基础上引入优化方法获得一个简单的计算λ的表达式，提出一种自洽获取该值的优化修正Velocity Verlet算法.模拟结果表明，这种通过优化来获得参数的修正Verlocity Verler算法具有运算量小、温度稳定的优点，可以在耗散粒子动力学模拟中使用.