Absolute entropies from molecular dynamics simulation trajectories
نویسندگان
چکیده
منابع مشابه
Absolute entropies from molecular dynamics simulation trajectories
A heuristic formula for calculating absolute entropies from the covariance matrix of atom-positional fluctuations was extensively tested. Because of its heuristic nature, the results obtained are compared to analytical expressions for an ensemble of harmonic oscillators, for the ideal gas, and to numerical results obtained from the equation of state for the Lennard-Jones fluid as a means of val...
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ژورنال
عنوان ژورنال: The Journal of Chemical Physics
سال: 2000
ISSN: 0021-9606,1089-7690
DOI: 10.1063/1.1309534