Aten is a tool for computational chemists, molecular dynamicists, or other poor souls who find themselves wondering if there is an easier way to create and edit the suitable atomic configurations they need, be it for the purposes of their research or, indeed, pleasure (but this would be a little worrying). More so, Aten was created for those (well, principally me) who wonder if there is tool that can handle periodic systems well. At the time of Aten's inception the answer was, in my opinion, 'No'. Added to this fact, I had some free time to kill (it was before we had satellite TV installed) and so it became.
Most importantly Aten is free software, released under the GPL.
Fabulous. So what does it do?Aten will do lots of things that you might find useful on a day-to-day basis, especially if you're a computational chemist or molecular dynamicizzle. Briefly:
- Build and edit atomic coordinates, either from scratch or from existing configurations, for either isolated molecules or periodic systems (e.g. crystals, surfaces, liquids)
- Generate superstructures from crystal information
- Easily transform and move coordinates around in 3D
- Generate random N-component configurations
- Help in the creation of forcefield specificiations for your systems
- Write coordinates and forcefield expressions for your systems
- Visualise trajectories, glyphs, mapped surfaces, and isosurfaces
Aten is currently at a point where some public testing to weed out the remaining N bugs would be helpful. Please bear this in mind! If you get crashed upon then by all means wish a pox on my house, but at least let me know what happened so I can try and fix it.
Will it work with my preferred code / insanely proprietary file format?Most likely yes. Aten doesn't put its cross next to any particular codes or file formats. Import and export of models and other data is governed by user-defined file filters allowing potentially any code to be supported. A number of filters are provided as standard, but users are encouraged to write their own to accomodate their own choices, and then submit them to the project.