By Tommy Ogden <[email protected]>

Moldy Argon is a molecular dynamics simulator of argon atoms.

See Releases page.

## Use

Compile the app using the makefile. You'll need the GCC installer.

$ make

Once compiled, the simulator can be run with

$ moldy_argon

Parameters you can set for the simulations, with [default value].

• --num-dims number of dimensions, i.e. 2 or 3 [2]
• --num-atoms number of atoms [16]
• --box-length length of the box containing the atoms, in each dimension. [4.0]
• --max-speed max speed ofthe atoms. [1.0]
• --t-step the time step [0.1]
• --num-t-steps number of time steps [100]
• --bc-type boundary condition type ('b': bounce, 't': toroidal, 'n': none) [t]
• --force-type force type ('l': Lennard-Jones, 'n': none) [l]
• --cutoff force cutoff distance [0.0]
• --filename filename to save the simulation ['moldy_argon.json']

e.g.

$ ./moldy_argon --num-atoms 100 --bc-type b --filename my_file.json

For 2D simulations, there's a basic visualiser for the dynamics, written in Python with Numpy and Matplotlib. If you've got those installed, try

$ ./moldy_argon
$ python plot/plot_moldy_argon.py

to see some atoms moving around.

This README is the documentation for now. More soon.

## License

See LICENSE.txt.