Crate lumol[][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

input

This module provide a way to build a Lumol simulation using input files.

sim

Type and algorithms for simulations

sys

Representations of a simulated system

types

This module provides complexe numbers; 3D vectors and matrix; and multidimensional arrays for use in all other modules.

units

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

Statics

VERSION

The full version of the crate, containing git state if available