CHAP Docker

This repo contains the Dockerfile used for the building of the CHAP docker image.

Visit the Dockerhub repository

This docker image uses Debian buster/10 slim and contains GROMACS and CHAP installations.

Please cite the appropriate sources of any of the tools used bundled in this Docker image.

Citing CHAP: Klesse, G., Rao, S., Sansom, M. S. P., & Tucker, S. J. (2019). CHAP: A Versatile Tool for the Structural and Functional Annotation of Ion Channel Pores. Journal of Molecular Biology, 431(17), 3353–3365. https://doi.org/10.1016/j.jmb.2019.06.003

Citing GROMACS : Abraham, M., Alekseenko, A., Basov, V., Bergh, C., Briand, E., Brown, A., Doijade, M., Fiorin, G., Fleischmann, S., Gorelov, S., Gouaillardet, G., Grey, A., Irrgang, M. E., Jalalypour, F., Jordan, J., Kutzner, C., Lemkul, J. A., Lundborg, M., Merz, P., … Lindahl, E. (2024). GROMACS 2024.2 Manual. https://doi.org/10.5281/ZENODO.11148638

Due to incompabilities with newer versions of GROMACS and of the GCC compiler, the following versions are used:

• GROMACS build 2018.8 (Documentation)
• GCC 8.3.0-1 (Changes, Documentation)

The FFTW3 library was also built from source, with the latest version to date (3.3.10). (Release notes)