基于经典分子动力学结构优化方法的探讨

Study on Methods of Structure Optimiaztion Based on classical Molecular Dynamics

探索了基于经典分子动力学结构优化的基本过程.对碳纳米管环做了结构优化.结果表明,对于这种大的分子团簇的结构优化,经典分子动力学能很有效地找到体系局部势能极小值.

we mostly explore the essential procedure of structure optimization base on classical molecular dynamics. As the demonstration, we have made the structure optimization to carbon nanotoroidal. The result discovered that, regarding this kind of large molecular duster of structure optimization, we can very effectively find the local energy minimum by classical molecular dynamics.