Provide a set of programs for weighted histogram analysis method (WHAM) with Bayesian bootstrapping
The free energy (or the potential of mean force) along a set of reaction
coordinates is a central quantity in computational chemistry. Umbrella sampling
combined with weighted histogram analysis method (WHAM) is a powerful tool for
such calculation. Here, I have provided a set of programs to perform WHAM with
Bayesian bootstrapping. The source code for these programs are available for
free under a general public license (GPL).
Mar 29, 2014