Simulation data for 'Semi-Analytical Integration in Molecular Dynamics'
| Zugehörige Institution(en) am KIT | Institut für Angewandte und Numerische Mathematik (IANM) |
| Publikationstyp | Forschungsdaten |
| Publikationsdatum | 30.07.2024 |
| Erstellungsdatum | 01.11.2019 - 30.09.2023 |
| Identifikator | DOI: 10.35097/TAPVJBosoBvyLwEh KITopen-ID: 1000172873 |
| Lizenz | Creative Commons Namensnennung – Weitergabe unter gleichen Bedingungen 4.0 International |
| Projektinformation | GRK 2450/1 (DFG, DFG KOORD, GRK 2450/1 - 2019) |
| Liesmich | Implementation and simulation data for the dissertation with the title 'Semi-Analytical Integration in Molecular Dynamics'. The 'Implementation' folder contains the implementations of the leapfrog chebychev and the trigonometric integrator in LAMMPS. The code only works when build with LAMMPS. For a detailed discription of the functionalities see Chapter 6 of the dissertation 'Semi-Analytical Integration in Molecular Dynamics'. The Simulation folder contains the input files for each simulation presented in the dissertation. There is a folder for each simulation with a README file specifying the usage. |
| Art der Forschungsdaten | Software |
| Relationen in KITopen |