LiveCoMS “Software Analyses” papers


Simulation software is of key importance for the computational molecular science community, as it is the basic “equipment” around which simulation research is structured. Modern simulation packages are numerous, get more and more complex every year, and require researchers to constantly gain new knowledge about the latest hardware platforms and programming.

Sometimes, much of the useful information about simulation software that could benefit molecular simulation research is never published, or is published only in specialized books that are not easily accessible to the community. We need updated and openly accessible information about:

  1. Comparisons of the reproducibility of a given property across different software package or hardware platforms;
  2. HPC performance measures of a given simulation code on different platforms and architectures over time;
  3. Ongoing development, advances, and improvements within a package directly impacting the users.

To bring this information to the community, we have created a specific LiveCoMS category dedicated to Software Analyses to allow the readers to keep up with technical developments and new possibilities of software. Such papers, like all other LiveCoMS papers, are peer-reviewed, and consist of a technical article describing in detail the code aspects and quantitative comparisons as the paper’s main focus. There is no limitation for the type of simulation software that can be included in such a paper; software packages of interest range from classical molecular dynamics and quantum chemistry to visualization and molecularly-oriented statistics and machine learning.

Software Analyses should be updated to reflect updates or upgrades to the discussed package, as well as expanded for testing and comparison of new functionality. As with other LiveCoMS paper categories, authors can resubmit Software Analyses for peer review again after significant updating, potentially resulting in a new publication and providing a way to get credit for this ongoing maintenance work and expansion. As with other LiveCoMS papers, authors are free to update their paper as often as they like; resubmission is required only when they want a new peer-reviewed version.

We believe this new type of article will bring new possibilities to software developers to share their work and will be a important source of updated information for users.

Jean-Philip Piquemal Lead Editor, Software Analyses section Living Journal of Computational Molecular Science