This image is intended to be used for MMPBSA/MMGBSA calculations using gmx_MMPBSA.
Inside the container, you will be able to call any tool from GROMACS, AmberTools and gmx_MMPBSA from anywhere without having to specify a path for the executables and no extra installation should be necessary.
You can find the image at: https://hub.docker.com/r/lammfar/mmpbsa
To simply start the container, you can use docker run -it --gpus all -e DISPLAY=$DISPLAY -v /tmp/.X11-unix:/tmp/.X11-unix lammfar/mmpbsa:latest
The command above will download and execute the container in the interactive mode with all the GPUs and interface enabled.
If you does not want the container to close when you exit the interactive mode, start it with --entrypoint=/home/mmpbsa/keepalive.sh.
The gmx_MMPBSA code can be found at: https://github.com/Valdes-Tresanco-MS/gmx_MMPBSA
More information about gmx_MMPBSA can be found at: https://valdes-tresanco-ms.github.io/gmx_MMPBSA
In order to use gmx_MMPBSA, the dependencies are also installed and configured in the image, being the main ones GROMACS and AmberTools.
The current used version for GROMACS is the 2021.
The GROMACS code can be found at: https://github.com/gromacs/gromacs
More information about GROMACS can be found at: http://www.gromacs.org
The current used version for AmberTools is the 21.
More information about AmberTools can be found at: https://ambermd.org/AmberTools.php
Note that, to use this container, you must have installed on your computer:
- Docker
- Recommended NVIDIA driver
- NVIDIA-Docker