Expand description
Molecular Dynamics (MD) simulation API for Python interop.
Provides a simple N-body MD simulation with Lennard-Jones pair potentials,
optional velocity-rescaling thermostat, and periodic boundary conditions.
All types are no-lifetime, serialization-friendly, and carry comprehensive
tests.
Structs§
- AtomSet
- A typed atom set that groups atoms by species.
- Atom
Type Desc - Atom type descriptor: element name, mass, charge.
- Nose
Hoover Thermostat - Nosé-Hoover chain thermostat state for the NVT ensemble.
- PyMd
Atom - A single atom in the MD simulation.
- PyMd
Config - Configuration for an MD simulation.
- PyMd
Simulation - Molecular Dynamics simulation (NVE/NVT) with periodic boundary conditions.
- PyNvt
Simulation - NVT ensemble simulation using the Nosé-Hoover thermostat.
Functions§
- ewald_
real_ space_ energy - Compute the real-space component of the Ewald sum for electrostatics.