Bell-Evans-Polanyi principle for molecular dynamics trajectories and its implications for global optimization
نویسندگان
چکیده
منابع مشابه
Bell-Evans-Polanyi principle for molecular dynamics trajectories and its implications for global optimization.
The Bell-Evans-Polanyi principle that is valid for a chemical reaction that proceeds along the reaction coordinate over the transition state is extended to molecular dynamics trajectories that in general do not cross the dividing surface between the initial and the final local minima at the exact transition state. Our molecular dynamics Bell-Evans-Polanyi principle states that low energy molecu...
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Molecular dynamics trajectories are the result of molecular dynamics simulations. Trajectories are sequential snapshots of simulated molecular system which represents atomic coordinates at specific time periods. Based on the definition, in a text format trajectory files are characterized by their simplicity and uselessness. To obtain information from such files, special programs and information...
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ژورنال
عنوان ژورنال: Physical Review E
سال: 2008
ISSN: 1539-3755,1550-2376
DOI: 10.1103/physreve.77.056707