New Algorithms for Macromolecular Simulation

Volume 49 of the series Lecture Notes in Computational Science and Engineering pp 73-87

Overcoming Energetic and Time Scale Barriers Using the Potential Energy Surface

  • David J. WalesAffiliated withDepartment of Chemistry
  • , Joanne M. CarrAffiliated withDepartment of Chemistry
  • , Tim JamesAffiliated withDepartment of Chemistry

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Sampling stationary points of the potential energy surface provides an intuitive way to coarse-grain calculations of both thermodynamic and dynamic properties. Functions such as internal energy, entropy, free energy and the heat capacity can be obtained from the superposition approximation, where the total partition function is written as a sum of contributions from a database of local minima. Rates can be calculated if the database is augmented to include transition states that connect the minima, and the discrete path sampling method provides a systematic approach to this problem. Transforming the potential energy surface into the basins of attraction of local minima also provides a powerful global optimisation algorithm via the basin-hopping approach.

Key words

Energy landscapes Discrete path sampling Rare events Global optimisation Basin-hopping