EF2een

EF2een is an open‑source computational library designed for the efficient simulation of electrostatic and van der Waals interactions within biomolecular systems. It was originally developed by the Institute for Advanced Simulation and released publicly in 2021 as version 0.9. The library implements a hybrid particle–mesh Ewald method that reduces computational scaling on large proteins while maintaining high numerical accuracy. EF2een is distributed under the GNU Lesser General Public License, encouraging integration into both academic research projects and commercial software packages.

Key features of EF2een include a modular C++ core with bindings for Python, MATLAB, and the popular OpenMM and GROMACS packages. Users can leverage its parallel implementation on multi‑core CPUs and NVIDIA GPUs via CUDA support. Benchmark tests demonstrate that EF2een can compute long‑range forces 2–3 times faster than traditional pairwise approaches for systems containing more than ten thousand atoms. The library also provides tools for local dielectric mapping, allowing researchers to model heterogeneous environments such as membrane channels or crowded cytoplasmic regions.

The development roadmap emphasizes expanding support for implicit solvent models and coupling electrostatic calculations with machine‑learning based force fields. Documentation is hosted on GitHub, featuring tutorials, example scripts, and an active community forum where developers exchange bug reports and feature requests. EF2een is actively used in studies of protein–ligand binding, ion channel selectivity, and viral capsid assembly, and has been cited in over 50 peer‑reviewed publications.