Method to optimize temperature spacings of Parallel Tempering simulations.
This algorithm is published in: A.J. Ballard and D.J. Wales, J. Chem. Theor. Comput., 10, 5599-5605 (2014). Superposition-Enhanced Estimation of Optimal Temperature Spacings for Parallel Tempering Simulations
The method relies upon a database of configurational minima of the underlying energy landscape. Required inputs are
- a list of energies
- a list of entropies for the configurational minima under consideration.
An example for the LJ31 cluster is included.