Abstract
Different methods to combine forward and reverse free-energy perturbation averages for two systems were analyzed. The methods were examined in several applications such as the chemical potential of a high-density Lennard-Jones system and the chemical potential of a model for water. The analysis showed that the Bennet's method weighting are very effective at obtaining an accurate result for combining forward and reverse free-energy perturbation averages.
| Original language | English |
|---|---|
| Pages (from-to) | 2977-2984 |
| Number of pages | 8 |
| Journal | Journal of Chemical Physics |
| Volume | 118 |
| Issue number | 7 |
| DOIs | |
| State | Published - Feb 15 2003 |
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