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:
- Easy to extend: the code is modular, object-oriented, well documented, well tested, open-source and readable;
- Easy to use: the user interface is nice, with human-oriented input files;
- Stable: it will never crash on a good input, and provides helpful error messages.
Useful physical constants, expressed in the internal unit system.
Interaction potentials for energy and forces computations
This module provide a way to build a Lumol simulation using input files.
Type and algorithms for simulations
Representations of a simulated system
This module provides complexe numbers; 3D vectors and matrix; and multidimensional arrays for use in all other modules.
This module allow to convert from and to the internal unit system.
The full version of the crate, containing git state if available