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Equipartition Principle for Internal Coordinate Molecular Dynamics
The principle of equipartition of (kinetic) energy for all-atom Cartesian molecular dynamics states that each momentum phase space coordinate on the average has ½kT of kinetic energy in a canonical ensemble. This principle is used in molecular dynamics simulations to initialize velocities, and to ca...
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| Hauptverfasser: | , , |
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| Format: | Artigo |
| Sprache: | Inglês |
| Veröffentlicht: |
2012
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| Schlagworte: | |
| Online Zugang: | https://ncbi.nlm.nih.gov/pmc/articles/PMC3549275/ https://ncbi.nlm.nih.gov/pubmed/23341754 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/ct3002046 |
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