OLEPMD

OLEPMD is an open-source software framework for molecular dynamics simulations and analysis, designed to support polymers, biomolecules, and soft matter systems. The project emphasizes modularity and extensibility, providing a performant simulation engine alongside a high-level scripting interface to facilitate rapid model development and workflow automation.

Key features include a core engine with time integration and neighbor-list calculations, support for common ensembles such as NVT and NPT, and a range of thermostats and barostats. The framework uses a plug-in architecture that allows user-defined force fields, constraints, and integrators. Trajectories and data can be read and written in multiple formats, including XYZ and PDB, with support for HDF5-based datasets. Built-in analyses cover radial distribution functions, mean square displacement, diffusion coefficients, velocity autocorrelation, and structure factors. A Python API enables quick prototyping and workflow scripting, while parallel execution is supported through MPI and multi-threading.

Architecture and licensing: OLEPMD is implemented primarily in C++ with Python bindings and uses YAML or JSON for configuration. It is cross-platform, running on Linux, macOS, and Windows. The project is released under a permissive license and maintained by an international community of researchers and developers. Documentation, tutorials, and tutorials accompany releases to help new users and contributors.

Usage and scope: OLEPMD targets researchers in materials science, polymer physics, and biophysics, providing a platform for developing new models and performing large-scale simulations within a single, cohesive framework. The project aims to complement existing MD packages by enabling rapid prototyping, standardized analysis, and reproducible workflows.