Molecular Dynamics

This is the main portal that provides introductory information about one of the most popular molecular simulation technique, namely, molecular dynamics.

If you want to learn how to carry out MD simulation using DL_POLY, you can go to the DL_POLY Tutorial portal.

Table of contents:

• What is molecular dynamics
• Molecular dynamics basics
• Particle Trajectories
• Simulation Procedures
• Constrained bonds
• Boundary Conditions
• System properties
• Uses of MD
• Limitation of MD

D.C. Rapaport, ‘The Art of Molecular Dynamics Simulation’, 2nd Ed., Cambridge Univ. Press (2004)

M.P. Allen and D.J. Tildersley, ‘Computer Simulation of Liquids’, 2nd Ed., Oxford Univ. Press (2017)