A Simple Nonadditive Model of Water
نویسنده
چکیده
Liquid water has rich thermodynamic behavior over a range of temperatures and pressures[1]. Models of water used in protein folding simulations must be fast and reflect the underlying hydrogen bond network accurately. Although greatly simplified, current models of water can account for more then 99% of the CPU time during numerical simulations[2]. Current models assume simple additivity of free energy which is incorrect over coupled degrees of freedom[3], [4] and in the liquid state all of the water is coupled. A novel statistical mechanical model of water is presented encapsulating the essential nonadditive free energies without recourse to computationally expensive
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