📚 MD 势场参数库 Force-field Parameters w/ References
检索经典 MD 势场参数,每条均标注文献出处。数据内联在页面中,离线可用。 Search classical MD force-field parameters, each with a literature reference. Data is inlined, works offline.
⚠️ 当前为种子示例:放了几组最广为人知的经典力场参数(Lennard-Jones / TIP3P / SPC/E)作为演示。
把你查过的 MD 势场参数和出处发我,我直接录进库里——这是这个站最有价值的部分。
Seed examples only. Send me the parameters + references you looked up, and I'll add them — this is the most valuable part of the site.
Seed examples only. Send me the parameters + references you looked up, and I'll add them — this is the most valuable part of the site.
| 力场 FF | 体系 System | 参数 Param | 数值 Value | 单位 Unit | 文献出处 Reference |
|---|
🔗 外部权威数据库 / 资源(常用连接)External Databases & Resources
这些站点是查力场/物性参数的权威来源,点过去能补到更全的数据: Authoritative sources for force-field / property data:
- NIST Chemistry WebBook
webbook.nist.gov/chemistry - NIST CCCBDB(计算化学基准)
cccbdb.nist.gov - OpenKIM(势函数库)
openkim.org - Materials Project
materialsproject.org - ATB(自动拓扑生成)
atb.uq.edu.au - GROMACS 力场文档
manual.gromacs.org
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