This chapter reviews some theoretical aspects of the two most popular free energy difference methods, thermodynamic perturbation and thermodynamic integration, as well as assumptions and approximations made in the implementation. Advantages and disadvantages of certain implementations are
discussed, and general recommendations are given for the practical application of these methods.
Revised: August 15, 2019 |
Published: January 1, 1996
Citation
Straatsma T. 1996.Free Energy by Molecular Simulation. In Reviews in Computational Chemistry, edited by KB Lipowitz and DB Boyd. 81-127. Hoboken, New Jersey:John Wiley & Sons, Inc.PNNL-SA-26531.doi:10.1002/9780470125861.ch2