Abstract
The contribution of the molecular flexibility to the solvation excess free energy is expressed in terms of probabilities of reaching hard limits on intramolecular coordinates in a series of calculations successively relaxing those limits. Numerical tests on the harmonic oscillator are also presented and used to make suggestion about computational issues.
| Original language | English |
|---|---|
| Pages (from-to) | 235-250 |
| Number of pages | 16 |
| Journal | Journal of Mathematical Chemistry |
| Volume | 27 |
| Issue number | 3 |
| DOIs | |
| State | Published - Nov 2000 |
| Externally published | Yes |
Keywords
- Free energy
- Molecular flexibility
- Monte carlo computer simulation
- Thermodynamic integration
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