» Interacticle
…a basic molecular dynamics GPU code written in Python and OpenCL and featuring a selection of different interaction and bond potentials.
This code was developed during the course of attending a lecture on Numerical Simulation in Molecular Dynamics at KIT. While mostly being used to model the dynamics of a benzene dimer for the lecture’s examination project the code is capapable of and provides examples for e.g. simulating the velocity distribution of gases at different temperatures or implementing a water model.
The particle system is integrated using standard Velocity-Störmer-Verlet. Parallelization uses a Verlet List to maintain the relevant neighborhoods and reduce the time complexity of computing the pairwise forces.
Also see discrete simulation of a hard sphere gas for previous work of mine in this area.
Supported potentials
- Lennard Jones
- Coulomb
- Bond
- Angle
- Torsion
Visualization
