Free energy estimation (Monte Carlo)

[Machiveli]

Can anyone point me to some source code for monte carlo methods for free energy estimation. Standard metropolis/hamiltonian don't work since its the integral not the expectation I'm interested in.

candidates seem to be path sampling/ bridge sampling and annealed importance sampling of which anealed importance sampling seems to be the best.

However I can't quite understand the algorithm from Neal's paper
http://www.cs.toronto.edu/~radford/ais-pub.abstract.html

So does anyone know of any source code/pseudo code or even just a good expination of what the algorithm is?

 

[LightHero]

Unfortunately, there isn't any easy to find source code for these methods. However, there are several books and tutorials that can provide you with a good explanation of the algorithm, as well as detailed descriptions of the various techniques used in Monte Carlo simulations. One of the best books on the subject is "Monte Carlo Methods in Statistical Physics" by M.E.J. Newman and G.T. Barkema. This book provides a comprehensive introduction to the field, and covers many of the topics related to free energy estimation using Monte Carlo techniques. Another good tutorial is "Introduction to Monte Carlo Methods" by S.K. Nandi, which provides a more concise overview of the various Monte Carlo methods used in free energy estimation. Finally, if you're looking for something more hands-on, you can always try implementing your own Monte Carlo simulation from scratch. There are several online tutorials which provide step-by-step instructions on how to set up and run a Monte Carlo simulation.