Minisymposium 1215: Computational Strategies and Algorithms for Improving Molecular Simulations (13th World Congress in Computational Mechanics (WCCMXIII) and 2nd Pan American Congress on Computational Mechanics (PANACM II), New York, USA 22 to 27 July, 2018)
| Main Authors: | Nikos D. Lagaros, Stavros Chatzieleftheriou |
|---|---|
| Format: | info publication-other eJournal |
| Bahasa: | eng |
| Terbitan: |
, 2019
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| Online Access: |
https://zenodo.org/record/3562261 |
Daftar Isi:
- Minisymposium: 1215 Computational Strategies and Algorithms for Improving Molecular Simulations organized by S. Chatzieleftheriou, N.D. Lagaros, in 13th World Congress in Computational Mechanics (WCCMXIII) and 2nd Pan American Congress on Computational Mechanics (PANACM II), New York, USA 22 to 27 July, 2018. Molecular dynamics (MD) is a computer simulation method for studying the physical movements of atoms and molecules with major impact in chemical physics, material science and biomolecules modelling. One central limitation of the method is to obtain the appropriate length of simulation time, relevant to the scales of the natural processes being studied. This Mini-Symposium is aimed at presenting recent state-of-the-art work on algorithms, codes implementing parallelism and acceleration strategies, new software packages, code scalability with emphasis on the computational and algorithmic methodologies. Some Indicative topics are: New algorithms for molecular dynamics and energy minimization New parallelization methods Code scalability New methods and algorithms for various levels of MD computations like non-bonded interactions calculations, long range electrostatics etc Force fields Simulations relevant to Chemical engineering and/or Material Science Biomolecules modelling It is believed that the Mini-Symposium will enable the exchange of experience and develop ideas for further research in this important scientific field.