Kremer–Grest polymer simulation dataset: 20 beads per chain, 8000 total beads, max alpha time 10^7, data from Hung et al., 2018

Summary: This dataset contains molecular dynamics simulation inputs, outputs, and selected analysis data for an attractive Kremer-Grest bead-spring polymer glass-former. The simulations were first reported in: Hung, J.-H., Patra, T. K., Meenakshisundaram, V., Mangalara, J. H. & Simmons, D. S. Universal localization transition accompanying glass formation: insights from efficient molecular dynamics simulations of diverse supercooled liquids. Soft Matter 15, 1223-1242 (2018). That publication and this dataset should be cited in any publication using these data. Simulated system: The system is an attractive Kremer-Grest bead-spring polymer with 12-6 Lennard-Jones interactions truncated at 2.5 sigma, 8000 total beads, and 20 beads per chain, simulated at a constant pressure of 0. Simulations targeted alpha relaxation times approaching 10^7 Lennard-Jones time units. The thermal protocol was based on the Predictive Stepwise Quench Algorithm (PreSQ). This dataset merges elements of two independent runs of that protocol, denoted 000 and 001. Contents: The archive includes simulation inputs and outputs for generation, quench, equilibration, and production elements, together with selected analysis data. The simulations/ directory contains workflow subdirectories, Packmol inputs, and LAMMPS input templates. Production outputs are in simulations/production/ and include exponentially spaced custom LAMMPS trajectories collected during isothermal production simulations. Production trajectories are provided as a compressed tarball. For users wishing to simply make use of these trajectories to study the system's physics, these will be the most important files, together with the associated production log files specifying the time scheme. Trajectories from other simulation elements are provided in compressed LAMMPS xyz tarballs. Analysis results generated using AMDAT are in the analysis/ directory. The AMDAT analysis package, which can be readily used to further analyze these files, can be found here: https://github.com/dssimmons-codes/AMDAT. Temperatures are encoded in filenames as a 6- to 7-digit number following the capital letter T; the reduced Lennard-Jones temperature is obtained by dividing this number by 1,000,000. Additional documentation, including directory structure, file conventions, and interpretation of equilibrium status, is provided in the dataset README. Caution: Not all temperatures with archived outputs are necessarily in equilibrium. Temperatures identified by PreSQ as satisfying equilibrium criteria are listed in analysis/fit_data. For each replicate, the Regime8 file reports the temperatures and relaxation times accepted as in equilibrium.摘要：本数据集收录了吸引力型Kremer-Grest珠-弹簧聚合物玻璃形成体的分子动力学模拟输入文件、输出结果及精选分析数据。该模拟工作首次发表于：Hung, J.-H., Patra, T. K., Meenakshisundaram, V., Mangalara, J. H. & Simmons, D. S. Universal localization transition accompanying glass formation: insights from efficient molecular dynamics simulations of diverse supercooled liquids. Soft Matter 15, 1223-1242 (2018)。任何使用本数据集的学术成果均需同时引用该发表论文与本数据集。 模拟体系：本体系为带有截断于2.5σ的12-6型伦纳德-琼斯（Lennard-Jones）相互作用的吸引力型Kremer-Grest珠-弹簧聚合物，总珠数为8000，每条链包含20个珠，在约化恒压为0的条件下开展模拟。模拟目标为获取接近10^7伦纳德-琼斯时间单位的α弛豫时间，热调控方案基于预测性分步淬火算法（Predictive Stepwise Quench Algorithm, PreSQ）。本数据集合并了该算法的两组独立模拟运行数据，分别标记为000与001。 数据集内容：该归档文件涵盖模拟生成、淬火、平衡及生产环节的输入与输出文件，同时附带精选分析数据。simulations/目录下包含工作流子目录、Packmol输入文件及LAMMPS输入模板。生产环节的输出文件存储于simulations/production/，包含等温生产模拟过程中采集的指数间隔自定义LAMMPS轨迹，以压缩tar包形式提供。若用户仅需利用这些轨迹开展体系物理性质研究，该轨迹文件与附带的指定时间方案的生产日志文件即为核心所需文件。其余模拟环节的轨迹以压缩LAMMPS xyz格式tar包形式提供。使用AMDAT生成的分析结果存放于analysis/目录下，该分析工具包可通过以下链接获取以开展进一步数据分析：https://github.com/dssimmons-codes/AMDAT。 温度编码规则：文件名中以大写字母T开头的6至7位数字代表温度数值，将该数字除以1,000,000即可得到约化伦纳德-琼斯温度。数据集README文件中提供了额外说明，包括目录结构、文件命名规范及平衡状态解读方法。 注意事项：并非所有带有归档输出的温度均处于平衡状态。经PreSQ算法判定满足平衡判据的温度列表存储于analysis/fit_data目录中。对于每一组重复模拟，Regime8文件会列出被认定为处于平衡状态的温度与弛豫时间。