Local Elevation
Local Elevation is a technique used in computational chemistry or physics, mainly in the field of molecular simulation (including molecular dynamics (MD) and monte carlo (MC) simulations). It was developed in 1994 by Huber, Torda and van Gunsteren to enhance the searching of conformational space in molecular dynamics simulations and is available in the GROMOS software for molecular dynamics simulation (since GROMOS96). The method was, together with the conformational flooding method , the first to introduce memory-dependence into molecular simulations. Many recent methods build on the principles of the local elevation technique, including the Engkvist-Karlström , adaptive biasing force ,Wang-Landau, metadynamics, adaptively biased molecular dynamics , adaptive reaction coordinate forces , and local elevation umbrella sampling methods. The basic principle of the method is to add a memory-dependent potential energy term in the simulation so as to prevent the simulation to revisit already sampled configurations, which leads to the increased probability of discovering new configurations. The method can be seen as a continuous variant of the Tabu search method.
The basic step of the algorithm is to add a small, repulsive potential energy function to the current configuration of the molecule such as to penalize this configuration and increase the likelihood of discovering other configurations. This requires the selection of a subset of the degrees of freedom, which define the relevant conformational variables. These are typically a set of conformationally relevant dihedral angles, but can in principle be any differentiable function of the cartesian coordinates .
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