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	Metropolis Monte Carlo related algorithms
md	Molecular dynamics related algorithms.
min	Energy minimization algorithms
output	Saving properties of a system during a simulation

Structs

BoltzmannVelocities	Initialize the velocities from a Boltzmann distribution.
Minimization	Minimization propagator for simulations.
MolecularDynamics	Molecular Dynamics propagator for the simulation.
MonteCarlo	Metropolis Monte Carlo propagator
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.