Abstract
Free energy perturbation (FEP) calculations in molecular simulation were analyzed for their accuracy. Poor sampling of energy distribution wings was noticed as the main cause of error of FEP calculations. Results showed that insertion calculation were more reliable free-energy estimations than deletion calculations. A fast decrease in the error of the insertion calculation with increase of simulation length was found as compared to the deletion calculations.
| Original language | English |
|---|---|
| Pages (from-to) | 7303-7311 |
| Number of pages | 9 |
| Journal | Journal of Chemical Physics |
| Volume | 114 |
| Issue number | 17 |
| DOIs | |
| State | Published - May 1 2001 |
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