mdse.md

MDSE Core Molecular Dynamics Package.

This package contains the core components for running molecular dynamics simulations and processing the results. It provides a high-level interface to the Atomic Simulation Environment (ASE) for setting up, executing, and analyzing simulations.

Modules

• simulationmanager: Provides the SimulationManager class for setting up and running a single MD simulation based on a configuration dictionary.

• resultMD: Provides the ResultMD class for post-processing simulation trajectories to calculate various physical properties like MSD, DOS, and thermodynamic quantities.

• visualize: Provides the VisualizeResult class for creating comparative plots from multiple ResultMD objects.

Modules

resultMD	Post-processing and analysis of molecular dynamics simulation data.
simulationmanager	Manages the setup and execution of molecular dynamics simulations.
visualize	Visualization tools for post-processing molecular dynamics simulation results.