Implemented algorithms
- MPI parallelization for multiple node computations
- OpenMP parallelization for shared memory computers
- Velocity Verlet and Leapfrog integrators
- Velocity quenching and conjugate gradient optimization methods
- Linked cell algorithm
- Periodic and reflective boundary conditions
- Langevin and Berendsen thermostats
- Ewald summation for long-range interactions
- Particle Mesh Ewald (PME) summation for long-range electrostatics
- Rigid body Euler dynamics
- Irradiation driven molecular dynamics
- Dynamical output of molecular topology
- Collision induced fragmentation for molecular structures
- Simulation of chemical reactions in molecular systems
- Molecular deposition simulations
- External forces and user-defined particle manipulation
- Momentum and angular momentum control
- Adaptive 4th order Runge-Kutta integrator for relativistic dynamics
- Kinetic Monte Carlo method
- Simulation of photon emission within the quasi-classical approach
- Crystal structure generator
- Ion beam induced transformations of molecular media