Metadynamics Clause Samples

Metadynamics. Ab-initio molecular dynamics methods have been successfully applied during the last decades for different problems from materials science to biochemistry [21]. However, the main limitation of this approach is that it is still limited to processes occurring within a few tens of picoseconds. This will be particularly relevant if one is interested in studying chemical reactions, since these will usually not take place spontaneously on such a short time scale. Typically energy barriers of many kcal/mol need to be overcome. Several strategies have been developed to face this problem and the metadynamics method, introduced by ▇▇▇▇ and ▇▇▇▇▇▇▇▇▇▇ [22], appears to be one of the most efficient and robust solutions. The metadynamics method introduces a biasing potential in a collective variable space that influences the “real” dynamics. The collective variables selected to explore the configuration space of interest can be different parameters: from distances or angles to coordination numbers or the formation of a hydronium. The selection of the appropriate collective variables is a crucial point in obtaining accurate results with this technique.