[ajray]

As someone who did computational modeling of water, this strikes me as kind of odd. The "hello world" of computational molecular dynamics is simulating water in different phases, phase changes, etc. (including the different ices). I'm interested to hear more, but incredulous.

[figure8]

Can this kind of molecular dynamics simulation by done on a simple desktop machine? What system and software do you recommend if I want to experiment with simulation, starting with this "hello world" project? Do you recommend starting from scratch or using some specialized framework? (For context, I'm a professional programmer and mathematician by training.)