Searching of Configuration Space

One of the two basic problems in the field of molecular modelling and simulation is how to efficiently search the vast phase or configuration space which is spanned by all possible molecular configurations, for the global low (free) energy regions, which will be populated by the molecular system in thermal equilibrium.

Various techniques to enhance the searching power of MD simulation are investigated: use of soft-core potentials, local elevation of the potential energy surface, etc.

Major Algorithmic Contributions

Potential energy annealing conformational search (PEACS) [92.04]
Conformational search enhancement through MD simulation in four dimensions[93.26]
Use of soft-core atoms to enhance conformational sampling [94.12]
Local elevation (LE), a powerful method to improve the searching properties of MD simulation [94.38]
Umbrella sampling along linear combinations of generalised coordinates [95.16]
Conformational a sampling using a Boltzmann-weighted mean-field technique [96.26]
Improved diffusion-equation conformational search [97.20]
SWARM-MD: a method for searching conformational space by cooperative MD [98.10]
A method for enhanced conformational sampling based on adiabatic decoupling and force scaling [11.23, 11.09, 11.26, 12.10]

The references to publications are coded according to the IGC DownloadMD publication list (PDF, 888 KB).