分子动力学模拟方法及其误差分析

MOLECULAR DYNAMICS SIMULATION AND ITS ERROR ANALYZING

以液态水体系为例进行了正则系综的分子动力学模拟计算 ,并将模拟结果与实验和文献结果进行比较。分析认为误差的产生主要是由于模拟过程中所采用的位能模型、算法和其他模拟参量不够准确造成的。由于误差产生的原因具有多样性 ,且各种因素是相互影响、相互制约的 ,所以实际模拟时 ,应在精度和误差之间作出平衡 。

The basic method of molecular dynamics simulation is introduced and applied to water in the canonical ensemble, the calculated results are compared with the experiment and literature results, and the reasons of making errors are analyzed. The errors are mainly caused by the faultiness of potential energy model,arithmetic and simulation parameters.So the balance should be made between precision and error in the real simulation that to obtain the optimal simulative results.