Crate moldyn_core 

The main crate of the molecular dynamics simulation. This library exposes the main components of the simulation.

Features

nightly

Enables features that require a nightly Rust compiler. This feature is disabled by default, and enabling it may cause the program to be unstable.

Structs

CustomForce

DirectSum

The DirectSum simulation method is the most intuitive way to process a molecular dynamics simulation. It bases the computation on the Direct Sum method.

LennardJonesForce

A struct representing a Lennard-Jones force, which implements the Force trait.

NewtonForce

A struct representing a Newton (or Coloumb-like) force, which implements the Force trait.

Particle

A struct representing a particle record in the simulation.

SimulationArgs

The struct representing the global simulation settings, which includes the time range and simulation delta time.

Vec3

A struct representing a three-dimensional mathematical vector. These are used to represent particle information, such as position or velocity, in three-dimensional space.

Traits

Force

The trait for force systems. A force system is a mathematical model which describes the potential energy between two particles.

Simulation

An interface-level abstraction of a molecular dynamics simulation. A Simulation is a method of organizing the particles and forces in a way that allows for efficient computation.