gromacs安装教程windows
时间: 2025-06-22 20:36:42 浏览: 21
### GROMACS Installation Guide for Windows
For installing GROMACS on a Windows system, especially with the consideration of using WSL (Windows Subsystem for Linux), it is important to follow an updated and detailed procedure as outlined by official resources[^1]. The process involves setting up necessary prerequisites including but not limited to CMake which should be at least version 3.x[^2].
#### Prerequisites Setup
Before proceeding with the installation of GROMACS under Windows via WSL, ensure that all required dependencies are installed. These include tools like `flex`, `gcc`, `openmpi`, among others listed specifically for building from source in environments similar to Unix-based systems[^4]. Note that these packages can typically be acquired through package managers available within your chosen Linux distribution running inside WSL.
#### Installing Dependencies Using Package Manager
To set up the environment properly before compiling GROMACS:
```bash
sudo apt-get update && sudo apt-get upgrade -y
sudo apt-get install cmake flex gcc openmpi-bin libopenmpi-dev g++ libxt-dev libxext-dev gfortran tcsh libnetcdf-dev patch csh bison xorg-dev libbz2-dev
```
This command installs essential software components needed for compilation directly into the WSL environment.
#### Downloading and Compiling GROMACS Source Code
Once the development environment has been prepared adequately, one may proceed towards obtaining the latest stable release or desired version's tarball file provided officially by GROMACS organization[^3]:
```bash
wget https://ftp.gromacs.org/pub/gromacs/gromacs-latest.tar.gz
tar xfz gromacs-latest.tar.gz
cd gromacs-*
mkdir build
cd build
cmake .. \
-DGMX_BUILD_OWN_FFTW=ON \
-DREGRESSIONTEST_DOWNLOAD=ON \
-DCMAKE_INSTALL_PREFIX=/usr/local/gromacs \
-DGMX_SIMD=SSE4.2
make -j$(nproc)
make check
sudo make install
source /usr/local/gromacs/bin/GMXRC
```
The above script demonstrates how to configure, compile, test, and finally deploy GROMACS locally after adjusting paths according to personal preferences during configuration phase (`CMAKE_INSTALL_PREFIX`).
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