colabfit/MD22_AT_AT_CG_CG
收藏Hugging Face2025-11-18 更新2025-04-12 收录
下载链接：
https://hf-mirror.com/datasets/colabfit/MD22_AT_AT_CG_CG
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资源简介：
MD22 AT AT CG CG数据集包含了MD22基准集中的AT-AT-CG-CG DNA碱基对的分子动力学轨迹。该数据集使用FHI-aims和i-Pi软件在DFT-PBE+MBD理论水平下进行计算，并在400-500 K的温度下以1 fs的分辨率进行采样。数据集包含10153个独特的分子配置，共1198054个原子，涵盖了C、H、N、O元素，并包括了能量、原子力和Cauchy应力等属性。
The MD22 AT AT CG CG dataset contains molecular dynamics trajectories of AT-AT-CG-CG DNA base pairs from the MD22 benchmark set. Calculations were performed using FHI-aims and i-Pi software at the DFT-PBE+MBD level of theory, with trajectories sampled at temperatures between 400-500 K at 1 fs resolution. The dataset includes 10,153 unique molecular configurations, a total of 1,198,054 atoms, covers elements C, H, N, O, and includes properties such as energy, atomic forces, and Cauchy stress.
提供机构：
colabfit
