I'm looking for a piece of software for performing molecular dynamics simulations with the following specifications:
- required: well published (as in there are papers citing it in one or more reasonably respectable journals)
- required: incorporates some degree of non-determinism in how it runs (ex. each run from the same initial state may result in a slightly different end state for the system)
- required: should be able to generate initial states from a distribution (specifically the Maxwell-Boltzmann distribution)
- required: at the end of any particular trial run, it should be possible to get either a local temperature in a region I define, or the locations and velocities of all particles in the system
- optional: ideally we would be simulating gas particles as hard spheres with elastic collisions
- optional: it would be an added bonus if it's written in something similar to either Java or Python as I'm quite familiar with those languages
- note: two or three dimensions are both fine for the purposes of my simulations
I am already aware of a number of pieces of deterministic MD software (ex. LAMMPS, NAMb, VMD, etc) but as far as I can tell, none of these incorporate the second point I want addressed and I'm loath to make any serious modifications to someone else's code as I want to get onto running simulations.
Thanks for your time.