gomesgroup/sandwich_cp2k
收藏Hugging Face2024-10-20 更新2025-04-26 收录
下载链接：
https://hf-mirror.com/datasets/gomesgroup/sandwich_cp2k
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资源简介：
Proton Sandwich system
Ring polymer Molecular Dynamics (RPMD)
Trajectories collected with CP2K using the BLYP-D3 functional and GTH pseudopotentials with a TZV2P basis set having a plane-wave cutoff of 400 Ry
32 replicas
Time step: 0.1 fs
Trajectories ran up to 500 fs
Temperature: 298.15 K
提供机构：
gomesgroup
