Abstract
A free-energy bound that originates in the way inadequate sampling in free-energy perturbation (FEP) calculations produces systematic error in the calculated free energy is presented. The direction of the bound is determined only by the direction of perturbation. The bound can be tightened by increasing the sample size and/or adjusting the variational parameter.
| Original language | English |
|---|---|
| Article number | 026122 |
| Pages (from-to) | 026122/1-026122/7 |
| Journal | Physical Review E |
| Volume | 68 |
| Issue number | 2 2 |
| State | Published - Aug 2003 |
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