There is much concern about the accuracy of freeenergy perturbation calculations. Here we have investigated the problem of ignoring the conformational variation of atomic charges by calculating the difference in the free energy of hydration between ethanol and propanol and comparing the results obta
Some remarks on the perturbation and variation–perturbation calculations of the free energy for quantum systems
✍ Scribed by Per-Olov Löwdin; Bengt Nagel
- Publisher
- John Wiley and Sons
- Year
- 1989
- Tongue
- English
- Weight
- 554 KB
- Volume
- 35
- Category
- Article
- ISSN
- 0020-7608
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📜 SIMILAR VOLUMES
The relative free energy difference (AAGhyd) for the reversible addition of water to two unsaturated molecules is accurately computed using a combination of ab initio quantum mechanical calculations and free energy perturbation methods. Initial attempts to calculate the absolute hydration free energ
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