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摘要翻译：
哈密顿分裂法是分子动力学中导出稳定而精确的积分方案的一种公认的技术，其中利用力梯度可以获得额外的精度。对于刚体，文献中存在进一步分割哈密顿量动力学部分的传统，这降低了精度。这篇文章的目的是评论优化的分裂和梯度方法的最佳组合，避免分裂动能。这些方案普遍适用，但最优方案取决于所需的精度水平。对于液态水的模拟，发现速度Verlet格式只对精度大于1.5%的原油模拟是最优的，而改进的Verlet格式(HOA)在精度达到0.4%时是最优的，四阶梯度格式(GIER4)在精度更高时是最优的。
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英文标题：
《Efficient algorithms for rigid body integration using optimized
splitting methods and exact free rotational motion》
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作者：
Ramses van Zon, Igor P. Omelyan, Jeremy Schofield
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最新提交年份：
2008
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分类信息：
一级分类：Physics 物理学
二级分类：Statistical Mechanics 统计力学
分类描述：Phase transitions, thermodynamics, field theory, non-equilibrium phenomena, renormalization group and scaling, integrable models, turbulence
相变，热力学，场论，非平衡现象，重整化群和标度，可积模型，湍流
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一级分类：Physics 物理学
二级分类：Soft Condensed Matter 软凝聚态物质
分类描述：Membranes, polymers, liquid crystals, glasses, colloids, granular matter
膜，聚合物，液晶，玻璃，胶体，颗粒物质
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英文摘要：
Hamiltonian splitting methods are an established technique to derive stable and accurate integration schemes in molecular dynamics, in which additional accuracy can be gained using force gradients. For rigid bodies, a tradition exists in the literature to further split up the kinetic part of the Hamiltonian, which lowers the accuracy. The goal of this note is to comment on the best combination of optimized splitting and gradient methods that avoids splitting the kinetic energy. These schemes are generally applicable, but the optimal scheme depends on the desired level of accuracy. For simulations of liquid water it is found that the velocity Verlet scheme is only optimal for crude simulations with accuracies larger than 1.5%, while surprisingly a modified Verlet scheme (HOA) is optimal up to accuracies of 0.4% and a fourth order gradient scheme (GIER4) is optimal for even higher accuracies.
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PDF链接：
https://arxiv.org/pdf/710.339
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