Crate lumol_core [] [src]

Lumol is a classical molecular simulation engine that provides a solid base for developing new algorithms and methods.

Using Lumol, you can customize the behavior of all the algorithms in a simulation (from force fields to barostats and Monte Carlo moves).

Lumol goals are to be:

Modules

consts

Useful physical constants, expressed in the internal unit system.

energy

Interaction potentials for energy and forces computations

out

Saving properties of a system during a simulation

parallel

Parallelism related utilities

sim

Types and traits for representing simulation algorithms

sys

The system module provide a way to store data about a simulated system.

types

Linear algebra types for Lumol.

units

This module allow to convert from and to the internal unit system.