魔改Gromacs，并运行 - Modify the Gromacs, and run it

Gromacs是一个开源的软件，用c++开发。如果对Gromacs的某个功能不满意，大可以直接去修改其源代码，然后编译，安装。

Gromacs is an open-source software developed in C++. If you are dissatisfied with a particular feature of Gromacs, you can directly modify its source code, then compile and install it.

首先，从github上下载其源代码：在想要储存代码的地方打开terminal（或者对于windows用户就是powershell），输入：

First, download the source code from GitHub: Open the terminal (or PowerShell for Windows users) in the desired location to store the code, and type:

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git clone https://github.com/gromacs/gromacs.git

源代码储存在gromacs/src/gromacs/里，比如分析氢键的gmx hbond就位于gromacs/src/gromacs/gmxana/gmx_hbond.cpp

想怎么改都可以，改好后保存。

The source code is stored in gromacs/src/gromacs/. For example, the code for analyzing hydrogen bonds, gmx hbond, is located at gromacs/src/gromacs/gmxana/gmx_hbond.cpp.

Modify as you like and then save.

然后，使用cmake编译gromacs：进入gromacs的主文件夹，创建一个名为build的文件夹，进入，在此打开terminal，输入：

Next, compile Gromacs using cmake: Enter the main Gromacs directory, create a folder named build, enter it, open the terminal there, and type:

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cmake .. -DCMAKE_INSTALL_PREFIX=/path/to/new/gromacs

此地址为你想要将新gromacs安装的位置。

这中间可能会报错，通常是因为缺少一些包，sudo安装就好。

This path is where you want to install the new Gromacs.

Errors may occur during this process, usually due to missing packages. Installing them with sudo should resolve the issue.

编译好了之后，输入：

After compilation, enter:

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make install

安装魔改版的gromacs。

To install the modified version of Gromacs.

（可选）使用以下命令将此gromacs所在的位置暂时添加到环境变量中。这样使用时就可以不用指定其完整路径了。

(Optional) Use the following command to temporarily add the location of this Gromacs to the environment variables. This way, you won't need to specify the full path when using.

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export PATH=/path/to/new/gromacs/bin:$PATH

Since today is April Fool's Day, a small April Fool's effect has been added, as shown in the image below. Happy April Fool's Day to everyone.

由于今天是愚人节，这里做了一个小小的愚人节效果，如下图所示。大家愚人节快乐。