Solvated alanine dipeptide - Thermodynamics and kinetics datasets

This project is a collection of datasets of the alanine dipeptide (more specifically, terminally-blocked alanine peptide) in explicit solvent. These datasets cover both thermodynamic simulations (parallel tempering) and kinetic simulations (Hamiltonian dynamics trajectories) useful for testing algorithms analyzing the thermodynamics and kinetics of biomolecular systems. This model system has already been used in several research papers. <br/><br/>This project includes the following software/data packages: <br/> <ul> <li> <a href="https://simtk.org/frs?group_id=298#pack_1158">shoot-302K-100ps </a> : This dataset contains 5000 x 100 ps shooting trajectories out of each of 6 manually-identified states. Hamiltonian trajectories (velocity Verlet without thermostat) were initiated from a canonical (NVT) distribution at 302 K from within each state. </li> </ul>

本项研究汇聚了丙氨酸二肽（更具体地，终端封闭的丙氨酸肽）在显式溶剂中的数据集。这些数据集涵盖了热力学模拟（并行温度调节）和动力学模拟（哈密顿动力学轨迹），对于测试分析生物分子系统热力学和动力学的算法具有实际应用价值。该模型系统已在多篇研究论文中得到应用。此外，本项目包含以下软件/数据包：
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<li> <a href="https://simtk.org/frs?group_id=298#pack_1158">shoot-302K-100ps</a>：该数据集包含从每个手动识别的6种状态中提取的5000条100皮秒的射击轨迹。哈密顿轨迹（速度Verlet算法，无恒温器）从每个状态的规范（NVT）分布中启动，温度为302 K。</li>
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