✦ LIBER ✦
Polynomial path for the calculation of liquid state free energies from computer simulations tested on liquid water
✍ Scribed by Mihaly Mezei
- Publisher
- John Wiley and Sons
- Year
- 1992
- Tongue
- English
- Weight
- 564 KB
- Volume
- 13
- Category
- Article
- ISSN
- 0192-8651
No coin nor oath required. For personal study only.
✦ Synopsis
The polynomial path is introduced for the calculation of liquid state free energies. The well-characterized SPC, TIP4P, and MCY water models were used to demonstrate its efficiency, as well as its range of applicability in coqjunction with Monte Garlo computer simulations using thermodynamic integration based on Gaussian quadratures. The technique employed is compared with the slow-growth method (another variant of thermodynamic integration), the perturbation method, and the use of the grand-canonical ensemble.