Introduction to Molecular Dynamics Simulations

Titus Beu has been active in the broader field of computational physics for more than 30 years, both in research and academia. His research has been theoretical and computational in nature across a multitude of subjects. His research has evolved from Tokamak and nuclear reactor calculations in the ‘80s, collision theory and molecular cluster spectroscopy in the ‘90s, to fullerenes, nanofluidics, and biopolymers in recent years. There have been always involved large, original computer codes. In parallel, he has been giving lectures on general programming techniques and advanced numerical methods, general simulation methods, and advanced molecular dynamics.

Introduction. Basic molecular dynamics. Force fields. Time integration and special numerical techniques. Vibrational analysis of molecular compounds. Static and dynamical properties of simple fluids. Parallelization. Long-range interactions and periodic boundary conditions. Complex fluids. Rigid molecules. Tight-binding force fields. ADVANCED MOLECULAR DYNAMICS SIMULATIONS. State-of-the-art molecular dynamics simulation software (Amber, Gromacs, NAMD). Molecular dynamics simulations using the NAMD package. Analysis of trajectories. Adjusting force fields to ab initio calculations