1.Update Your Packages
sudo apt update
sudo apt upgrade
2. Install Prerequisites
sudo apt install cmake
cmake -version
Now we can proceed to install build-essential: sudo apt install build-essential
3. Download and Unpack your Desired GROMACS Version
wget
gz tar xvf gromacs-2023.3.tar.gz 4.
Create a Build Directory Now create a build directory and move into it.
1- cd gromacs-2023.3
2- mkdir build 3- cd build 5.
Compile and Install GROMACS
cmake ..
-DGMX_BUILD_OWN_FFTW=ON -DREGRESSION_DOWNLOAD=ON
make
make check
sudo make install
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source
