g_wham—A Free Weighted Histogram Analysis Implementation Including Robust Error and Autocorrelation Estimates

The Weighted Histogram Analysis Method (WHAM) is a standard technique used to compute potentials of mean force (PMFs) from a set of umbrella sampling simulations. Here, we present a new WHAM implementation, termed g_wham, which is distributed freely with the GROMACS molecular simulation suite. g_wha... View More