Journal Article/Dataset

PUBDB-2026-01034

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png MAXENTRDF package for LAMMPS

Dammann, L.Extern*DESY* ; Meißner, R.

2025
[Verlag nicht ermittelbar] Washington, DC

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Please use a persistent id in citations: doi:10.5281/ZENODO.18505531  doi:10.1021/acs.jctc.4c01621

Abstract: The provided software is a fork of the LAMMPS software package with the added MAXENTRDF package. The added MAXENTRDF package includes the following directories: src/MAXENTRDF the source code of the MAXENTRDF package examples/PACKAGES/maxentrdf examples how to use the MAXENTRDF algorithm doc/src/fix_maxent_rdf.rst documentation on the maxentrdf fix The MAXENTRDF package was authored by Lars Dammann. For more information on the MAXENTRDF package see: Dammann, L., Kohns, R., Huber, P., & Meißner, R. H. (2025). Maximum Entropy-Mediated Liquid-to-Solid Nucleation and Transition. Journal of chemical theory and computation, 21(4), 1997-2011. DOI: 10.1021/acs.jctc.4c01621 The code of the MAXENTRDF package builds in part on code of the DIFFRACTION package created by Shawn P. Coleman et al.: Coleman, S. P., Sichani, M. M., & Spearot, D. E. (2014). A computational algorithm to produce virtual X-ray and electron diffraction patterns from atomistic simulations. Jom, 66(3), 408-416. DOI: 10.1007/s11837-013-0829-3 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

Keyword(s): Molecular Dynamics Simulation ; Phase Transition

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Contributing Institute(s):

1. CIMMS-RA Center for integr. Multiscale M (CIMMS)

Research Program(s):

1. 632 - Materials – Quantum, Complex and Functional Materials (POF4-632) (POF4-632)
2. HIDSS-0002 - DASHH: Data Science in Hamburg - Helmholtz Graduate School for the Structure of Matter (2019_IVF-HIDSS-0002) (2019_IVF-HIDSS-0002)
3. GRK 2462 - GRK 2462: Prozesse in natürlichen und technischen Partikel-Fluid-Systemen (PintPFS) (390794421) (390794421)
4. DFG project G:(GEPRIS)192346071 - SFB 986: Maßgeschneiderte Multiskalige Materialsysteme - M3 (192346071) (192346071)

Experiment(s):

1. No specific instrument

Appears in the scientific report 2025

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Database coverage:
; Clarivate Analytics Master Journal List ; Current Contents - Physical, Chemical and Earth Sciences ; Essential Science Indicators ; IF >= 5 ; JCR ; SCOPUS ; Science Citation Index Expanded ; Web of Science Core Collection

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Linked articles:

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Dammann, L. (Corresponding author)Extern*DESY* ; Kohns, R.Extern* ; Huber, P. (Corresponding author)Extern*DESY* ; Meißner, R. H. (Corresponding author)Extern*
Maximum Entropy-Mediated Liquid-to-Solid Nucleation and Transition
Journal of chemical theory and computation 21(4), 1997 – 2011 (2025) [10.1021/acs.jctc.4c01621]2025     Files BibTeX | EndNote: XML, Text | RIS

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