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2026
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| Online Access: | https://doi.org/10.5281/zenodo.18540838 |
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| author | Savvidi, Kamila Ahrens-Iwers, Ludwig Meißner, Robert |
| author_facet | Savvidi, Kamila Ahrens-Iwers, Ludwig Meißner, Robert |
| contents | <p>The provided software allows Charge Equilibration (QEq) with long-range electrostatics to be used as part of the ELECTRODE package within LAMMPS.</p> <table style="border-collapse: collapse; width: 100%;"><colgroup><col style="width: 50%;"><col style="width: 50%;"></colgroup> <tbody> <tr> <td>src/ELECTRODE</td> <td>the source code of the ELECTRODE package</td> </tr> <tr> <td>examples/PACKAGES/electrode/quartz</td> <td>example on how to use the QEq method</td> </tr> <tr> <td>doc/src/fix_electrode.rst</td> <td>documentation on QEq</td> </tr> </tbody> </table> <p> </p> <p>The Charge Equilibration (QEq) is authored by Kamila Savvidi. For more information on the method see:<br><br>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. <em>J. Chem. Phys.</em> 7 May 2025; 162 (17): 174108. <a href="https://doi.org/10.1063/5.0255823" target="_blank" rel="noopener">https://doi.org/10.1063/5.0255823</a></p> <p>The code for the Charge Equilibration (QEq) is part of the ELECTRODE package written by Ludwig Ahrens-Iwers et al.:</p> <p>Ludwig J. V. Ahrens-Iwers, Mathijs Janssen, Shern R. Tee, Robert H. Meißner; ELECTRODE: An electrochemistry package for atomistic simulations. <em>J. Chem. Phys.</em> 28 August 2022; 157 (8): 084801. <a href="https://doi.org/10.1063/5.0099239" target="_blank" rel="noopener">https://doi.org/10.1063/5.0099239</a></p> <p> </p> <p>LAMMPS stands for <strong>L</strong>arge-scale <strong>A</strong>tomic/<strong>M</strong>olecular <strong>M</strong>assively <strong>P</strong>arallel <strong>S</strong>imulator.</p> <p>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).</p> <p>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). <strong>LAMMPS-a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales.</strong> <em>Computer physics communications</em>, <em>271</em>, 108171. DOI: 10.1016/j.cpc.2021.108171</p> <p>Website: https://www.lammps.org</p> |
| format | Recurso digital |
| id | zenodo_https___doi_org_10_5281_zenodo_18540838 |
| institution | Zenodo |
| language | |
| publishDate | 2026 |
| publisher | Zenodo |
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| spellingShingle | Charge Equilibration (QEq) in ELECTRODE package for LAMMPS Savvidi, Kamila Ahrens-Iwers, Ludwig Meißner, Robert <p>The provided software allows Charge Equilibration (QEq) with long-range electrostatics to be used as part of the ELECTRODE package within LAMMPS.</p> <table style="border-collapse: collapse; width: 100%;"><colgroup><col style="width: 50%;"><col style="width: 50%;"></colgroup> <tbody> <tr> <td>src/ELECTRODE</td> <td>the source code of the ELECTRODE package</td> </tr> <tr> <td>examples/PACKAGES/electrode/quartz</td> <td>example on how to use the QEq method</td> </tr> <tr> <td>doc/src/fix_electrode.rst</td> <td>documentation on QEq</td> </tr> </tbody> </table> <p> </p> <p>The Charge Equilibration (QEq) is authored by Kamila Savvidi. For more information on the method see:<br><br>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. <em>J. Chem. Phys.</em> 7 May 2025; 162 (17): 174108. <a href="https://doi.org/10.1063/5.0255823" target="_blank" rel="noopener">https://doi.org/10.1063/5.0255823</a></p> <p>The code for the Charge Equilibration (QEq) is part of the ELECTRODE package written by Ludwig Ahrens-Iwers et al.:</p> <p>Ludwig J. V. Ahrens-Iwers, Mathijs Janssen, Shern R. Tee, Robert H. Meißner; ELECTRODE: An electrochemistry package for atomistic simulations. <em>J. Chem. Phys.</em> 28 August 2022; 157 (8): 084801. <a href="https://doi.org/10.1063/5.0099239" target="_blank" rel="noopener">https://doi.org/10.1063/5.0099239</a></p> <p> </p> <p>LAMMPS stands for <strong>L</strong>arge-scale <strong>A</strong>tomic/<strong>M</strong>olecular <strong>M</strong>assively <strong>P</strong>arallel <strong>S</strong>imulator.</p> <p>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).</p> <p>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). <strong>LAMMPS-a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales.</strong> <em>Computer physics communications</em>, <em>271</em>, 108171. DOI: 10.1016/j.cpc.2021.108171</p> <p>Website: https://www.lammps.org</p> |
| title | Charge Equilibration (QEq) in ELECTRODE package for LAMMPS |
| url | https://doi.org/10.5281/zenodo.18540838 |