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Updated: Jul 6, 2025

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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模拟使用刚性体的水的MD描述需要一个小的时间步骤,以确保Equipartition

Dilipkumar N Asthagiri1, Thomas L Beck1

  • 1Oak Ridge National Laboratory, One Bethel Valley Road, Oak Ridge, Tennessee 37830-6012, United States.

Journal of chemical theory and computation
|December 29, 2023
PubMed
概括

在水模拟中使用更长的时间步骤会破坏分子运动类型之间的能量平衡. 较短的时间步骤对于准确捕捉水系统中的旋转动力学和热力学特性至关重要.

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