Download and Installation

Quick Installation using pip or pipx

It is recommended method to install g_mmpbsa.

Following Python versions are supported:

  • Python 3.9

  • Python 3.10

  • Python 3.11

  • Python 3.12

  • Python 3.13

On Linux

No dependency on GROMACS and APBS. Install and use it.

Distributions with glibc version 2.28 or later are supported. Some of the supported distributions are:

  • Debian 10+

  • Ubuntu 18.10+

  • Fedora 29+

  • CentOS/RHEL 8+

Using pip

Use following steps to install g_mmpbsa using pip:

sudo python3 -m pip install g-mmpbsa

Using pipx

In newer Linux distributions, it is not recommended to install Python packages using pip directly. Instead, it is recommended to use pipx to install Python packages in isolated environments.

sudo python3 -m pip install --user pipx
python3 -m pipx ensurepath
source ~/.bashrc # or source ~/.zshrc
pipx install g-mmpbsa

On MacOS

No dependency on GROMACS. However, APBS should be installed externally.

Following MacOS versions are supported:

  • MacOS 13 (Ventura)

  • MacOS 14 (Sonoma)

  • MacOS 15 (Sequoia)

On MacOS, external APBS is required to run the g_mmpbsa. If APBS is not installed, the command will fail with an error message. Use Homebrew to install APBS on MacOS as follows.

Using pip

brew install brewsci/bio/apbs # Install APBS using Homebrew
sudo python3 -m pip install g-mmpbsa

Using pipx

Alternatively, pipx can be used to install g_mmpbsa in an isolated environment:

brew install pipx             # Install pipx using Homebrew
brew install brewsci/bio/apbs # Install APBS using Homebrew
pipx install g-mmpbsa

Installation from source code

Conda can be used to install g_mmpbsa from source code. Please follow the steps below:

# Clone the repository and setup development environment
git clone --recursive https://github.com/rjdkmr/g_mmpbsa.git
cd g_mmpbsa
conda env create -y --prefix ./venv --file environment.yaml # Create development conda environment
conda activate ./venv # Activate the environment
bash -i scripts/build_in_conda.sh # all build and setup steps are in this script

Warning

The above steps are only tested on Linux.