[−][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 | 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 |
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 |