Reproducing Quantum Probability Distributions at the Speed of Classical Dynamics: A New Approach for Developing Force-Field Functors,The Journal of Physical Chemistry Letters

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Reproducing Quantum Probability Distributions at the Speed of Classical Dynamics: A New Approach for Developing Force-Field Functors
The Journal of Physical Chemistry Letters ( IF 4.8 ) Pub Date : 2018-03-12 00:00:00 , DOI: 10.1021/acs.jpclett.7b03254
Vikram Sundar ₁ , David Gelbwaser-Klimovsky ₁ , Alán Aspuru-Guzik _{1,

2}

Affiliation

Modeling nuclear quantum effects is required for accurate molecular dynamics (MD) simulations of molecules. The community has paid special attention to water and other biomolecules that show hydrogen bonding. Standard methods of modeling nuclear quantum effects like Ring Polymer Molecular Dynamics (RPMD) are computationally costlier than running classical trajectories. A force-field functor (FFF) is an alternative method that computes an effective force field that replicates quantum properties of the original force field. In this work, we propose an efficient method of computing FFF using the Wigner–Kirkwood expansion. As a test case, we calculate a range of thermodynamic properties of Neon, obtaining the same level of accuracy as RPMD, but with the shorter runtime of classical simulations. By modifying existing MD programs, the proposed method could be used in the future to increase the efficiency and accuracy of MD simulations involving water and proteins.

中文翻译：

以经典动力学的速度重现量子概率分布：开发力场函子的新方法

要对分子进行精确的分子动力学（MD）模拟，就必须对核量子效应进行建模。社区特别注意了显示氢键的水和其他生物分子。模拟核量子效应的标准方法（如环状聚合物分子动力学（RPMD））比运行经典轨迹的计算成本更高。力场函子（FFF）是一种替代方法，可计算有效力场，该有效力场复制原始力场的量子特性。在这项工作中，我们提出了一种使用Wigner-Kirkwood展开来计算FFF的有效方法。作为测试用例，我们计算了Neon的一系列热力学性质，获得了与RPMD相同的准确度，但是经典模拟的运行时间较短。通过修改现有的MD程序，

更新日期：2018-03-12

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