𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Absolute Free-Energy Calculations of Liquids Using a Harmonic Reference State

✍ 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

No coin nor oath required. For personal study only.


πŸ“œ SIMILAR VOLUMES


Improved convergence in dual-topology fr
✍ Axelsen, Paul H.; Li, Daohui πŸ“‚ Article πŸ“… 1998 πŸ› John Wiley and Sons 🌐 English βš– 146 KB

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

Polynomial path for the calculation of l
✍ Mihaly Mezei πŸ“‚ Article πŸ“… 1992 πŸ› John Wiley and Sons 🌐 English βš– 564 KB

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