论文标题
可视化四个硬盘的自由能景观
Visualizing Free Energy Landscapes for Four Hard Disks
论文作者
论文摘要
我们提出了一个简单的模型系统，其中有四个硬盘在圆形区域移动，可以直接计算自由能景观，并在两个维度和三个维度上可视化。我们为我们的系统构建了几种能源景观，并在理解系统动态方面，尤其是国家过渡与自由能障碍之间的关系探索每个能源的优势和局限性。我们还展示了区分实际空间中的系统动态和景观坐标中的动力学的重要性，并表明必须注意将动态与障碍属性适当地相结合以了解过渡速率。这个简单的模型提供了一种直观的方式来了解自由能的景观，并说明了自由能源景观的好处，可以具有对潜在能源景观的影响。
We present a simple model system with four hard disks moving in a circular region for which free energy landscapes can be directly calculated and visualized in two and three dimensions. We construct several energy landscapes for our system and explore the strengths and limitations of each in terms of understanding system dynamics, in particular the relationship between state transitions and free energy barriers. We also demonstrate the importance of distinguishing between system dynamics in real space and those in landscape coordinates, and show that care must be taken to appropriately combine dynamics with barrier properties to understand the transition rates. This simple model provides an intuitive way to understand free energy landscapes, and illustrates the benefits free energy landscapes can have over potential energy landscapes.
