# [−][src]Module lumol::sim

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 `Simulation`

, for
example starting with an energy minimization, and then running some
Molecular dynamics;

## Modules

mc |
Monte Carlo Metropolis algorithms |

md |
Molecular dynamics algorithms. |

min |
Energy minimization algorithms |

output |
Saving properties of a system during a simulation |

## Structs

BoltzmannVelocities |
Initialize the velocities from a Boltzmann distribution. |

Simulation |
The Simulation struct holds all the needed algorithms for running the
simulation. It should be use together with a |

UniformVelocities |
Initialize the velocities from an uniform distribution. |

## Enums

TemperatureStrategy |
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. |

## Traits

InitVelocities |
A method to initialize the velocities of a system. |

Propagator |
The propagator trait is the main algorithm of a simulation, i.e. the one
which update the system. The main function here is |