Molecular Dynamics simulations

This is a huge topic area… best exploring by reading and discussing seminal and current research publications, although there are textbooks available which cover key topics.

Topics:

• Molecular Mechanics: a brief history
• Reading list: a small set of key papers and concepts
• CHARMM-GUI: a powerful online tool for setting up simulations
• Engines: brief list of major MD sofware
• Force Fields: brief list of major force fields