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
Metropolis Monte Carlo related algorithms
Molecular dynamics related algorithms.
Energy minimization algorithms
Saving properties of a system during a simulation
Initialize the velocities from a Boltzmann distribution.
Minimization propagator for simulations.
Molecular Dynamics propagator for the simulation.
Metropolis Monte Carlo propagator
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