Type and algorithms for simulations
The main stuct is
Simulation, containing all the data to run a single
simulation. A given
System can be used with multiple
example starting with an energy minimization, and then running some
Monte Carlo Metropolis algorithms
Molecular dynamics algorithms.
Energy minimization algorithms
Saving properties of a system during a simulation
Initialize the velocities from a Boltzmann distribution.
The Simulation struct holds all the needed algorithms for running the
simulation. It should be use together with a
Initialize the velocities from an uniform distribution.
Possible temperature computation strategies. Different propagators needs different ways to compute the temperature: Monte Carlo temperature is a constant of the simulation, whereas for molecular dynamics we use the instantaneous velocities.
A method to initialize the velocities of a system.
The propagator trait is the main algorithm of a simulation, i.e. the one
which update the system. The main function here is