Absolute Free-Energy Calculations of Liquids Using a Harmonic Reference State
β Scribed by Tyka, Michael D.; Sessions, Richard B.; Clarke, Anthony R.
- Book ID
- 127043130
- Publisher
- American Chemical Society
- Year
- 2007
- Tongue
- English
- Weight
- 185 KB
- Volume
- 111
- Category
- Article
- ISSN
- 0022-3654
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π SIMILAR VOLUMES
When calculating free energy differences between two molecular systems by means of molecular dynamics simulation, accessory potential functions can help eliminate uninteresting configurational entropy contributions, improve convergence, and facilitate reversibility. In this work, we demonstrate that
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 integra