This is a basic introduction to molecular modelling approaches, suited especially to PhD students and researchers with little previous experience of the topic. It will discuss both formulation of equations of motion and the use of numerical methods for molecular simulation. Molecular dynamics and Monte Carlo methods, in their many variations, are the backbone tools of the molecular modeler; the tutorial will introduce both types of approaches, with an emphasis on molecular dynamics, and will also describe the application of various schemes for realistic computations. The tutorial is meant to provide background for the subsequent IMA workshop. Topics will be introduced in complementary ways by the lecturers, covering both mathematical underpinnings and modelling issues.
Understanding Molecular Simulations: From Algorithms to Applications (2nd Edition), D. Frenkel, B. Smit, Academic Press, 2002.
Simulating Hamiltonian Dynamics, B. Leimkuhler and S. Reich, Cambridge University Press, 2005.