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首页> 外文期刊>Journal of Computational Physics >Long-range force and moment calculations in multiresolution simulations of molecular systems
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Long-range force and moment calculations in multiresolution simulations of molecular systems

机译：分子系统多分辨率模拟中的远距离力和力矩计算

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摘要

Multiresolution simulations of molecular systems such as DNAs, RNAs, and proteins are implemented using models with different resolutions ranging from a fully atomistic model to coarse-grained molecules, or even to continuum level system descriptions. For such simulations, pairwise force calculation is a serious bottleneck which can impose a prohibitive amount of computational load on the simulation if not performed wisely. Herein, we approximate the resultant force due to long-range particle-body and body-body interactions applicable to multiresolution simulations. Since the resultant force does not necessarily act through the center of mass of the body, it creates a moment about the mass center. Although this potentially important torque is neglected in many coarse-grained models which only use particle dynamics to formulate the dynamics of the system, it should be calculated and used when coarse-grained simulations are performed in a multibody scheme. Herein, the approximation for this moment due to far-field particle-body and body-body interactions is also provided.
机译：分子系统（例如DNA，RNA和蛋白质）的多分辨率模拟是使用具有不同分辨率的模型来实现的，这些模型的范围从完全原子模型到粗粒分子甚至连续统水平的系统描述。对于这样的模拟，成对力计算是一个严重的瓶颈，如果不明智地执行，会给模拟施加过高的计算量。在这里，我们近似归因于适用于多分辨率模拟的长距离粒子-身体和身体-身体相互作用所产生的合力。由于合力不一定通过身体的质心起作用，因此会在质心周围产生力矩。尽管在许多仅使用粒子动力学来公式化系统动力学的粗粒度模型中忽略了这一潜在的重要转矩，但在多体方案中执行粗粒度模拟时，应该计算并使用该转矩。在此，还提供了由于远场粒子-身体和身体-身体相互作用而产生的当前时刻的近似值。

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