Configurational space continuity and free energy calculations

Pu Tian

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arXiv · 1602.07959

Configurational space continuity and free energy calculations

Pu Tian

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Abstract

Free energy is arguably the most importance function(al) for understanding of molecular systems. A number of rigorous and approximate free energy calculation/estimation methods have been developed over many decades. One important issue, the continuity of an interested macrostate (or path) in configurational space, has not been well articulated, however. As a matter of fact, some important special cases have been intensively discussed. In this perspective, I discuss the relevance of configurational space continuity in development of more efficient and reliable next generation free energy methodologies.

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Pu Tian. 2016-02-25. Configurational space continuity and free energy calculations. https://arxiv.org/abs/1602.07959

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