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- W2023360477 abstract "Free energy differences for water at different temperatures have been calculated from Monte Carlo computer simulations using both ratio overlap and umbrella sampling methods. The problems of calculating precise values from these methods are discussed. Three models for water (ST2, TIPS2 and PE) have been used in these calculations which have been compared with experimental estimates for the configurational free energy. The importance of being able to predict accurate mean potential energies as well as accurate energy distributions is emphasised." @default.
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- W2023360477 title "Calculation of free energy differences for water from computer simulations" @default.
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- W2023360477 doi "https://doi.org/10.1016/0009-2614(85)80384-5" @default.
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