mdse

Molecular Dynamics Simulation Environment

The mdse package provides tools for running molecular dynamics simulations, managing simulation results, parsing YAML input files, logging, and command-line utilities.

Subpackages and Modules

• mdse.cli : Command-line interface functions

• mdse.logging : Logging configuration and utilities

• mdse.md : Core molecular dynamics simulations

• mdse.parser : YAML parsing and parameter handling

• mdse.rm : Runmanagement and database interaction

• mdse.utils : Post-processing and data management utilities

• mdse.visualizeDB: Database visualization tools

For detailed documentation, see the submodules below.

Modules

cli	Command-Line Interface (CLI) for the MDSE package.
logging	Logging configuration for the MDSE package.
md	MDSE Core Molecular Dynamics Package.
parser	YAML configuration file parser for MDSE.
rm	MDSE Run Management Package.
utils	Utility functions for post-processing and data management.
visualizeDB	A tool for visualizing simulation data from various sources.