粗粒构象表面跳跃：方法学和可转移性
Coarse-grained conformational surface hopping: Methodology and transferability
摘要：
粗粒（CG）构象表面跳跃（SH）适应多表面动力学的概念，最初发展到描述化学反应中的电子跃迁，以准确地描述经典的分子动力学在一个减少的水平。SH方案耦合不同的构象盆地（状态），每个由其自身的力场（表面）描述，导致平均力的多体势近似的显著改进[Phys. Rev. Lett. 121，256002（2018）]。本研究首先介绍了CG SH更详细，通过一个玩具模型和三珠模型的己烷。我们进一步扩展的方法，以非键的相互作用，并报告其对液体性质的影响。最后，我们调查的可转移性的表面不同的系统和热力学状态点，通过一个简单的调整状态概率。特别是，应用程序的温度和化学成分的变化显示出良好的协议与参考原子计算，引入了一个有前途的“弱transferability制度”，其中CG力场可以共享热力学和化学邻域。
英文摘要：
Coarse-grained (CG) conformational surface hopping (SH) adapts the concept of multisurface dynamics, initially developed to describe electronic transitions in chemical reactions, to accurately describe classical molecular dynamics at a reduced level. The SH scheme couples distinct conformational basins (states), each described by its own force field (surface), resulting in a significant improvement of the approximation to the many-body potential of mean force [Phys. Rev. Lett. 121, 256002 (2018)]. The present study first describes CG SH in more detail, through both a toy model and a three-bead model of hexane. We further extend the methodology to non-bonded interactions and report its impact on liquid properties. Finally, we investigate the transferability of the surfaces to distinct systems and thermodynamic state points, through a simple tuning of the state probabilities. In particular, applications to variations in temperature and chemical composition show good agreement with reference atomistic calculations, introducing a promising "weak-transferability regime," where CG force fields can be shared across thermodynamic and chemical neighborhoods.
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