# [−]Module lumol::sim::md

Molecular dynamics related algorithms.

Each class of algorithms is represented by a trait, and each single method is a struct implementing said trait.

The main entry point is the MolecularDynamics struct, implementing the Propagator trait.

# Integrator

The core of molecular dynamics simulation happens in an Integrator. The implemented integrators are the following:

# Themostats

Thermostat are algorihtms used to fix the temperature during a simulation. The following implementation are available:

# Control

Control algorihtms group any algorithm modifying the system to enforce some type of invariant.

## Structs

 AnisoBerendsenBarostat Anisotropic Berendsen barostat integrator based on velocity-Verlet. BerendsenBarostat Berendsen barostat integrator based on velocity-Verlet. BerendsenThermostat Berendsen (or weak coupling) thermostat. CSVRThermostat A thermostat using the Canonical Sampling Through Velocities Rescaling algorithm. LeapFrog Leap-frog integrator. MolecularDynamics Molecular Dynamics propagator for the simulation. RemoveRotation Remove global rotation from the system RemoveTranslation Remove global translation from the system RescaleThermostat Velocity rescaling thermostat. Rewrap Rewrap all molecules' centers of mass to lie within the unit cell. VelocityVerlet Velocity-Verlet integrator. Verlet Verlet integrator.

## Traits

 Control Trait for controlling some parameters in a system during a simulation. Integrator The Integrator trait define integrator interface for molecular dynamics. An integrator is an algorithm responsible for propagating the equations of motion in the system. Thermostat Trait for thermostat algorithms some parameters in a system during a simulation.