论文标题
粗粒构象表跳：方法和可传递性
Coarse-grained conformational surface hopping: Methodology and transferability
论文作者
论文摘要
粗粒（CG）构象表面跳跃（SH）适应了多面动力学的概念，该概念最初是为了描述化学反应中的电子跃迁，以精确描述降低水平的经典分子动力学。 SH方案伴侣夫妻座（状态），每种构型盆地（状态），每种构象盆地（表面）描述，从而显着改善了平均力的多体潜力的近似值[phys [phys]。莱特牧师。 121，256002（2018）]。本研究首先通过玩具模型和己烷的三珠模型更详细地描述了CG SH。我们进一步将方法扩展到非键相互作用，并报告其对液体性质的影响。最后，我们通过简单地调整状态概率调整表面向不同系统和热力学状态点的可传递性。特别是，适用于温度和化学成分的变化与参考原子计算相吻合，引入了有希望的“弱转移性制度”，在该计算中可以在热力学和化学邻域中共享CG力场。
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.
