The School on numerical analysis and algorithms at the exascale CoS-1: Classical N-body methods for complex systems on massively parallel architectures is the third out of four training workshops organised by HPC-LEAP for the students enrolled on the programme.
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Monte Carlo Simulation, Molecular Dynamics Simulation, Free Energy Calculations
The essentials of the Monte Carlo method and the statistical techniques for understanding the output of these simulation will be described. Efficient simulation of the molecular dynamics induced by short-ranged interactions will be discussed. Software techniques to maintain and update lists of nearby particles will be presented allowing students to develop code to model examples of these systems.
Lectures by Prof. C. Dellago.
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Short range interactions
Short range interactions.
Efficient simulation of the molecular dynamics induced by short-ranged interactions. Software techniques to maintain and update lists of nearby particles will be presented allowing students to develop code to model examples of these systems.
Lecture by Prof. M. Abraham.
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Part 2:
Part 3:
Liouville operators and nuerical integration algorithms in molecular dynamics, Multiple time-step integrators
Liouville operators and nuerical integration algorithms in molecular dynamics, Multiple time-step integrators.
Lecture by Dr. M. Tuckerman.
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Part 2: