The aiida-gromacs plugin for AiiDA

aiida-gromacs is available at http://github.com/PSDI-UK/aiida-gromacs

• User guide
  • Installation
  • Start/Stop AiiDA
  • AiiDA CLI Cheatsheet
  • Plugin on the Commandline
  • Scripting with the Plugin
• Tutorials
  • Lysozyme in Water with aiida-gromacs
  • genericMD CLI
  • Advanced Data Provenance - Coarse-grained setup of embedded GPCR
• Developer guide
  • Clone the repository
  • Running the tests
  • Automatic coding style checks
  • Continuous integration
  • Building the documentation
  • Putting it all together
  • Sending code contributions
  • Version Numbering
• API documentation
  • Subpackages
  • Submodules
  • aiida_gromacs.helpers module
  • Module contents

If you use this plugin for your research, please cite the following work:

TBD, watch this space.

If you use AiiDA for your research, please cite the following work:

Giovanni Pizzi, Andrea Cepellotti, Riccardo Sabatini, Nicola Marzari, and Boris Kozinsky, AiiDA: automated interactive infrastructure and database for computational science, Comp. Mat. Sci 111, 218-230 (2016); https://doi.org/10.1016/j.commatsci.2015.09.013; http://www.aiida.net.

aiida-gromacs is released under the MIT license.

Please contact James Gebbie-Rayet james.gebbie@stfc.ac.uk or Jas Kalayan jas.kalayan@stfc.ac.uk for information concerning aiida-gromacs and the AiiDA mailing list for questions concerning aiida.

Funding

Contributors to aiida-gromacs were supported by

Indices and tables

• Index

• Module Index