分子动力学（Molecular Dynamics, MD）是一种通过数值求解牛顿运动方程来研究原子、分子体系动态行为的计算方法。 系综（Ensemble）是在相同宏观条件下的大量微观状态的集合。 注意：MD 计算通常使用比静态计算更粗糙的 k 点，因为计算量大。

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Ahmedabad woman dies of rabies months after bite from vaccinated pet dog Vande Bharat train littered within hours of launch, sparks civic sense outrage 'Papa, please save me': Noida techie’s final ...

Si Si Si 3 1.0000000 0.00000 11084.9595 16.217 -0.59825 0.78734 0.0000010999 1.73222 471.18 2.850 0.150 2.4799 1830.8 Na Na Na 3 1.0000000 0.00000 0.000000 1.000000 0.00000 1.0000 0.0000000 0.000000 0 ...

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