atomistic_simulation:肽两亲分子原子模拟的脚本,力场和相关文件-源码

上传者: 42127754 | 上传时间: 2021-04-09 09:06:08 | 文件大小: 619KB | 文件类型: ZIP
该存储库包含您需要对PA进行原子模拟的所有顶级操作。 script.py是首先运行的主要脚本。 查看内部以查看其工作方式以及如何定义参数。 它将为已定义参数的模拟实例创建一个文件夹模拟,并使用子过程Popen与命令行输入自动交互。 基本文件夹/文件(基本上意味着您不需要更改它们): charmm36-jul2020.ff 四元数 utils.py top_all36_prot_forPAs.rtf PA_generic.pdb(用于C16 PA和肽段) 自定义文件(您可能需要根据用例进行调整) script.py * .mdp jobscript.sh run.py / rerun.py 笔记 请记住将定制的PA残基C16 C12 12C SPI到residuetypes.dat 。 在macOS上,该文件应位于/usr/local/gromacs/share/gro

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