Replication data for: Introducing the Automated Ligand Searcher (ALISE)

Minimal dataset containing input and log files necessary to reproduce all simulations performed. Trajectories and restart filles were omitted. The seed used for the Langevin thermostat of the Molecular Dynamics Simulations can be found in the respective logfile. For a software availiability statement, see the paper.

本极简数据集涵盖复现所有已执行模拟所需的输入文件与日志文件。轨迹文件与重启文件已省略。分子动力学模拟（Molecular Dynamics Simulations）所用朗之万恒温器（Langevin thermostat）的随机种子参数，可在对应日志文件中获取。如需查阅软件可用性声明，请参阅相关研究论文。