QuixoticSimulating

Metropolis Monte Carlo

Written in Julia for speed of development and also execution.

Purpose:

This is my playground which will be used for testing new ideas and algorithms. At the moment it has working rigid polyatomics with Ewald or Wolf summation. I made this for myself, I will likely expand it to be extensible by others once I have fully implemented NVT/NPT for MC/MD and weighted Monte Carlo.

Goals:

1. add flexible molecules
2. add force routines and provide molecular dynamics
3. add free energy calculations
4. add GPU support
5. add ability to do adsorption

Proof of concept

Here are some mediocre images from short runs to show it works :) It takes approximately 1 hour to do 10 million (translation + rotation) steps for 1000 SPC/E water molecules.

Citing

See CITATION.bib for the relevant reference(s).