Enhanced sampling

Enhanced sampling

A problem arises when Monte Carlo or molecular dynamics is used to sample energy landscapes that contain high energetic barriers. The random moves in these methods are generally small local moves. That is to say the moves generally do not take the system from one local minimum to another. This is a problem as the probability that the system will cross any energetic barriers by making these local moves is very low. Thankfully a number of enhanced sampling algorithms exist that can be used to force these barrier crossing events to occur in relatively short simulation timescales. Many of these methods work by introducing additional bias terms into the Hamiltonian.

Syllabus Aims