This is a molecular dynamics package supporting grand canonical simulations of systems with bonded and non-bonded interactions. The velocity re-scaling for the temperature coupling is stochastic.

To build the program either issue the command:

gcc src/*.c -lm -o stochMD

or:

cmake .
make

To run the program issue commands like so (could be MD) but the Grand Canonical ensemble requires Monte Carlo updating:

./stochMD -i example/argon.inp -c example/single.xyz -p example/single.top -o argon.nfo MC

MD stands for traditional Molecular Dynamics with a constant amount of particles. MC stands for Monte Carlo since I have implemented a Monte Carlo method for particle addition/removal.

GPL-3