What do I need to run it?

The short answer: ideally, a single modern workstation with the best GPU you can afford. However, ISOLDE is still usable even on a MacBook Air. ISOLDE is distributed for Windows, MacOS and Linux.

The longer answer: molecular dynamics (MD) is a computationally extremely demanding task. The MD engine underlying ISOLDE (OpenMM) relies heavily on GPU-accelerated computing to achieve usable speed in a workstation environment. The better your GPU, the better your experience in ISOLDE will be. Using the demo model bundled with ISOLDE (a 229-residue protein model with a 3 Angstrom resolution X-ray map) with live map recalculation turned off, my desktop Xeon workstation equipped with a Nvidia Titan Xp achieves just under 20 coordinate updates (1000 simulation steps) per second while maintaining a graphics framerate of 30-40 frames per second. My "power" laptop (a gaming model with an Intel Core i7 CPU and an Nvidia GTX1070 GPU) gives essentially indistinguishable performance for the same model. At the other end of the scale, my MacBook Air will run this model (and larger models running into the thousands of residues) - but only at a rate of 2-3 coordinate updates per second. Note, however, that you rarely need to simulate the whole model at once in ISOLDE - just a small buffer region around the site you wish to fix - so it is still very possible to do useful work on such a machine.

Oh - and you'll also want to be working with a real mouse. Trackpad support is a work in progress.

How do I get it?

ISOLDE is distributed as a plugin to UCSF ChimeraX, and can be easily installed via its built-in Tool Shed. See here.

Semi-regular development builds are made available on the Tool Shed. These will be built to work with the latest daily builds of ChimeraX, and at this stage there is no guarantee of backward or forward compatibility (i.e. at some point it is to be expected that newer ChimeraX daily builds will break functionality).

How do I use it?

ISOLDE comes bundled with comprehensive documentation of its GUI and (for the adventurous) its Python API. This is also provided .