A Stochastic Solution to the Unbinned WHAM Equations

作者：Zhang Bin W; Xia Junchao; Tan Zhiqiang; Levy Ronald M^*

来源：Journal of Physical Chemistry Letters, 2015, 6(19): 3834-3840.

DOI：10.1021/acs.jpclett.5b01771

The weighted histogram analysis method (WHAM) and unbinned versions such as the multistate Bennett acceptance ratio (MBAR) and unbinned WHAM (WHAM) are widely used to compute free energies and expectations from data generated by independent or coupled parallel simulations. Here we introduce a replica exchange-like algorithm (RE-SWHAM) that can be used to solve the UWHAM equations stochastically. This method is capable of analyzing large data sets generated by hundreds or even thousands of parallel simulations that are too large to be "WHAMMED" using standard methods. We illustrate the method by applying it to obtain free energy weights for each of the 240 states in a simulation of host guest ligand binding containing similar to 3.5 X 10(7) data elements collected from 16 parallel Hamiltonian replica exchange simulations, performed at 15 temperatures. In addition to using much less memory, RE-SWHAM showed a nearly 80-fold improvement in computational time compared with UWHAM.

• 出版日期2015-10-1