Comparison of free energy methods for molecular systems
15th Nov 2006, 00:26 GMT
F. Marty Ytreberg, Robert H. Swendsen, and Daniel M. Zuckerman We present a detailed comparison of computational efficiency and precision for several free energy difference (DeltaF) methods. The analysis includes both equilibrium and nonequilibrium approaches, and distinguishes between unidirectional and bidirectional methodologies. We are primarily interested ... [J. Chem. Phys. 125, 184114 (2006)] published Tue Nov 14, 2006.
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