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, free energy curves, and simulation data from the comparison of the MARTINI force field to the TraPPE-UA force field. Additional, we provide a modified file of the HOOBAS molecular builder. This file includes the "platelet" class we use to create nonoplatelets in our simulations.本研究提供了伞形采样模拟（Umbrella Sampling）的示例，模拟体系参数为35.6 nm²×1.5 nm，包含4个配体粗粒化珠子与25万个溶剂分子；同时提供了WHAM计算的输入与输出数据、自由能曲线，以及MARTINI力场与TraPPE-UA力场对比研究所得到的模拟数据。此外，我们还提供了HOOBAS分子构建器（HOOBAS Molecular Builder）的修改版文件，该文件包含我们在模拟中用于构建纳米片的"platelet"类。