RUMD currently supports:
In the near future we plan to implement:
- van der Waals type pair potentials: Lennard-Jones, Gaussian
core, inverse power law, exponential, and more. It is easy to implement new pair
- Multicomponent simulations
- Bond stretching potentials: Harmonic and FENE
- Bond constraint dynamics
- Angle bending potentials
- Dihedral potentials
- NVE, NVT, NPT (atomic) and NVU ensemble simulations
- Non-equilibrium sheared simulations using Lees-Edwards boundary conditions and the SLLOD equations of motion
- A Python interface including user-defined on-the-fly analysis.
- Tools for setting up configuration files, including molecular systems.
- Post simulation analysis tools
- NPT (molecular) ensemble
- Ewald-based Couloumb interactions (a Coulomb potential using direct pair summation and a shifted-force cut-off is available which gives reasonable performance and accuracy for bulk ionic systems)