Molecular Dynamics in Vulkan

A molecular dynamics simulation implement in Haskell + Vulkan, using FIR.

Example: (Unrealistically) supercooled gas condensing. Clusters of larger atoms form, and lose heat by emitting small atoms.

supercooled_gas.mp4

Controls:

Space: Pause/Run simulation Escape: Close

Planned:

• use (implemented) automatic differentiation to make compute shaders simpler and easier to experiment with different potentials
• implement ReaxFF to facilitate creating and breaking covalent bonds
• Implement more elements, with realistic properties (currently existing are essentially Hydrogen+Carbon)
• Implement neighbor list to improve performance with large number of atoms
• Make it possible to add/remove/drag atoms at runtime