This project is about using a linear algebra optimization method, the method of direct inversion in the iterative subspace (DIIS), to accelerate a standard free energy method, weighted histogram analysis method (WHAM).
We also study a few WHAM related methods, including
- Weighted histogram analysis method (WHAM).
- Bennett's acceptance ratio (BAR) method.
- Multistate Bennett's acceptance ratio (MBAR) method.
- Statistical temperature WHAM (ST-WHAM).
- Umbrella integration method (UIM).
Dropbox link:
https://www.dropbox.com/sh/e2xrpcw9asu6zo3/AADwKgZGy5AEfj8i09TdvRpna?dl=0