[][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 System to perform the simulation.

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 propagate, which should propagate the simulation for one step.