Supporting dataset for the publication "The Crucial Role of Solvation Forces in the Steric Stabilization of Nanoplatelets"

Here, we provide an example of our umbrella sampling simulations (35.6 nm²×1.5 nm, 4 ligand beads, 250k solvent molecules), the input and output data of our WHAM calculations, and free energy curves. Addidional, we provide a modified file of the HOOBAS molecular builder. This file includes the "platelet" class we use to create nonoplatelets in our simulations.

在此，我们提供了伞形采样模拟（umbrella sampling simulations）的示例，该模拟体系的规格为35.6 nm²×1.5 nm，包含4个配体珠（ligand beads）与25万个溶剂分子；同时提供了加权直方图分析方法（Weighted Histogram Analysis Method，WHAM）的计算输入与输出数据，以及自由能曲线。此外，我们还提供了HOOBAS分子构建器的修改版本文件，该文件包含我们在模拟中用于构建纳米片（nanoplatelets）的“血小板类（platelet class）”。