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NDM (originally Notre Dynamique Moléculaire) is a Molecular Dynamics (MD) code developed at CEA Saclay/SRMP hosted on GitHub.

The code is designed for 3D periodic boundary conditions (though it can work with lower periodic boundary conditions). Native potentials include EAM and pair potentials with or without Coulombic charge interactions. The latter can be dealt with by Ewald or Wolf summations. Tersoff, Stillinger-Weber and Ju Li ZrC potentials are also included but are no longer maintained. A connection is built in to use LAMMPS as a force and energy engine, giving access to all the potentials available in this code. A similar connection is under construction for the ML code Milady.

NDM includes the standard molecular dynamics algorithms : Verlet, Velocity Verlet, Parrinello-Rahman, various constant temperature schemes (Nosé, Nosé-Hoover, Berendsen, Langevin). It also allows to perform “Adaptively Restrained Particle Simulations” with pair or EAM potentials. NEB and climbing NEB are included as well as force matrix for phonons (at the Gamma point), Path Monte-Carlo for chemical potentials and point defect accumulation calculations.

The code is parallelized in MPI. The code parallelization is a domain decomposition. Higher levels of parallelization are coded, e.g. over images for NEB calculations.

NDM is coded in Fortran, mostly at the 2003 standard level (classes, etc..). NDM is not conceived to replace well-known more stable codes such as LAMMPS. However, it offers a framework to test and develop new algorithms within a modern Fortran code.