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
Saving properties of a system during a simulation
Parallelism related utilities
Types and traits for representing simulation algorithms
Linear algebra types for Lumol.
This module allow to convert from and to the internal unit system.