Charge Equilibration (QEq) in ELECTRODE package for LAMMPS

The provided software allows Charge Equilibration (QEq) with long-range electrostatics to be used as part of the ELECTRODE package within LAMMPS. src/ELECTRODE the source code of the ELECTRODE package examples/PACKAGES/electrode/quartz example on how to use the QEq method doc/src/fix_electrode.rst documentation on QEq The Charge Equilibration (QEq) is authored by Kamila Savvidi. For more information on the method see:Kamila Savvidi, Ludwig Ahrens-Iwers, Lucio Colombi Ciacchi, Dirk Zahn, Martin H. Müser, Robert Horst Meißner; Efficient treatment of long-range electrostatics in charge equilibration approaches. J. Chem. Phys. 7 May 2025; 162 (17): 174108. https://doi.org/10.1063/5.0255823 The code for the Charge Equilibration (QEq) is part of the ELECTRODE package written by Ludwig Ahrens-Iwers et al.: Ludwig J. V. Ahrens-Iwers, Mathijs Janssen, Shern R. Tee, Robert H. Meißner; ELECTRODE: An electrochemistry package for atomistic simulations. J. Chem. Phys. 28 August 2022; 157 (8): 084801. https://doi.org/10.1063/5.0099239 LAMMPS stands for Large-scale Atomic/Molecular Massively Parallel Simulator. LAMMPS is a classical molecular dynamics simulation code focusing on materials modeling. It was designed to run efficiently on parallel computers and to be easy to extend and modify. Originally developed at Sandia National Laboratories, a US Department of Energy facility, LAMMPS now includes contributions from many research groups and individuals from many institutions. Most of the funding for LAMMPS has come from the US Department of Energy (DOE). LAMMPS is open-source software distributed under the terms of the GNU Public License Version 2 (GPLv2). Thompson, A. P., Aktulga, H. M., Berger, R., Bolintineanu, D. S., Brown, W. M., Crozier, P. S., in 't Veld, P. J., Kohlmeyer, A., Moore, S. G., Nguyen, T. D., Shan, R., Stevens, M. J., Tranchida, J., Trott, C. & Plimpton, S. J. (2022). LAMMPS-a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales. Computer physics communications, 271, 108171. DOI: 10.1016/j.cpc.2021.108171 Website: https://www.lammps.org