Basic Principles in Molecular Dynamics Theory

It is suggested to participate also in VMD and NAMD training sessions. This training course delivered by Dr Karina Kubiak – Ossowska (ARCHIE-WeSt User Support Officer, karina.kubiak [at] strath [dot] ac [dot] uk) will cover:

  • basic principles of MD
  • the force-field
  • potential energy minimization procedures
  • solving the newton’s equations
  • MD algorithm
  • thermostat
  • shake algorithm
  • locally enhanced sampling (LES) method
  • steered molecular dynamics (SMD)