CentOS7.6如何安装gmx_MMPBSA的1.5.7版本

12313

各位老师好，我曾按照某教程安装了gmxMMPBSA的1.6.2版本，步骤是这样的
1.conda activate gmxMMPBSA
2.从官网下载env.yml文件执行，conda env create -n gmxMMPBSA --file env.yml
3.自己找的parmEd-master安装包，进入/parmEd-master目录下，执行python -m pip install . -U后安装成功
但是我想重新安装一个1.5.7版本的，不知道应该修改上述过程中的哪一步，或是改变哪些文件，来改变gmxMMPBSA的版本，想问一下大家

student0618

If you really need to install a specific version from pip, add the version number to the package name, e.g.

1. pip install gmx-MMPBSA==1.5.7

复制代码

Either edit your env.yml before you create the environment with it, or manually install using command line.

For how to install a specific version of a software in pip, searching the package in pypi.org gives you the command.

c00jsw00

推薦使用rocky linux取代centos...centos 幾乎已經斷炊不支援了...

12313

student0618 发表于 2024-7-1 15:53
If you really need to install a specific version from pip, add the version number to the package nam ...

so I should add "pip install gmx-MMPBSA==1.5.7" to my env.yml if I want to install version-1.5.7. Do I understand you correctly?

student0618

12313 发表于 2024-7-1 19:16
so I should add "pip install gmx-MMPBSA==1.5.7" to my env.yml if I want to install version-1.5.7.  ...

That command is for manual install. Just add the ==1.5.7 if you create the environment with env.yml, so under pip dependencies you have
gmx-MMPBSA==1.5.7

12313

student0618 发表于 2024-7-1 19:47
That command is for manual install. Just add the ==1.5.7 if you create the environment with env.ym ...

Thank you!