cgnet:学习粗粒度力场

上传者: 42144604 | 上传时间: 2022-11-15 17:03:13 | 文件大小: 1.38MB | 文件类型: ZIP
网络 分子动力学粗粒化() 依存关系 必需的: numpy pytorch (1.2或更高版本) scipy 可选的: mdtraj (仅适用于cgnet.molecule ) pandas (仅适用于cgnet.molecule ) sklearn (用于测试) Jupyter ( examples ) matplotlib ( examples ) 用法 克隆存储库: git clone git@github.com:coarse-graining/cgnet.git 安装所有缺少的依赖项,然后运行: cd cgnet python setup.py install 笔记 为了与pytorch==1.1兼容,请使用pytorch-1.1分支。 该分支当前不包括变量大小和Langevin动态的更新,也没有某些规范化选项。 引用 请引用预印本: @article

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