This is an fast implementation of the weighted histogram analysis method written in Rust. It allows the calculation of multidimensional free energy profiles from umbrella sampling simulations.

Features

Fast, especially for small systems
Multidimensional
Unit tested

Examples

The example folder contains input and output files for two simple test systems:

1d: Phi torsion angle of dialanine in vaccum
2d: Phi and psi torsion angles of the same system

TODO

Multithreading (?)
Error analysis / bootstrapping
Better error messages during file I/O

License

WHAM is licensed under the GPLv3 license. Please read the LICENSE file in this repository for more information.

Parts of this work, especially some perfomance optimizations and the I/O format, are inspired by the implementation of A. Grossfield (Grossfield, Alan, "WHAM: the weighted histogram analysis method", http://membrane.urmc.rochester.edu/content/wham).