Numerical simulation in the dynamics of molecules. Numerics, algorithms, parallelization, applications

MaRDI QIDQ4429026zbMATH OpenFDO

Authors Michael Griebel, S. Knapek, Attila Caglar, G. Zumbusch

Publication date 23 September 2003

zbMATH Keywords

numerical simulationparallelization

Mathematics Subject Classification ID

Parallel numerical computation (65Y05) Complexity and performance of numerical algorithms (65Y20) Parallel algorithms in computer science (68W10) Research exposition (monographs, survey articles) pertaining to quantum theory (81-02) Computational methods for problems pertaining to quantum theory (81-08) Molecular physics (81V55)

Review text

With the advent of parallel systems, there is an increasing interest in parallel computing. This is an excellent book on Numerical Simulation in Molecular Dynamics. After giving a brief introduction on computer simulation, the authors starts with the Schrödinger equation for Molecular Dynamics. Further linked-cell procedures for short range potentials are discussed. How this can be parallelized is also discussed. Lateron more complex potentials and molecules are also covered. The chapter on applications in Biochemistry and Biophysics is an excellent addition. A good number of references are given at the end. This is a very useful book for graduate students in Molecular Dynamics.

Recommendations

• scientific article; zbMATH DE number 5171040
• Fast parallel algorithms for short-range molecular dynamics
• Molecular Dynamics on Parallel Computers
• The Art of Molecular Dynamics Simulation
• scientific article; zbMATH DE number 1206106

Cited in

(10)

• Challenges in atomistic-to-continuum coupling
• Molecular dynamics. With deterministic and stochastic numerical methods
• Application of a force field algorithm for creating strongly correlated multiscale sphere packings
• Molecular Dynamics on Parallel Computers
• scientific article; zbMATH DE number 5171040 (Why is no real title available?)
• An introduction to molecular dynamics simulation
• scientific article; zbMATH DE number 5057543 (Why is no real title available?)
• The Art of Molecular Dynamics Simulation
• DEM simulations of toner particles with an O(N N) hierarchical tree code algorithm
• Molecular dynamics simulations of the elastic moduli of polymer-carbon nanotube composites

Describes a project that uses

Uses Software

• TREMOLO-X

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