Torsional path integral Monte Carlo method for calculating the absolute quantum free energy of large molecules
The torsional PIMC technique for the calculation of the absolute free energy is introduced and applied to the molecules ethane, n-butane, n-octane, and enkephalin. The quantum contributions to torsional degrees of freedom are treated in a fashion that converges systematically to the exact result. Ut...
| Auteurs principaux: | , |
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| Format: | Journal article |
| Langue: | English |
| Publié: |
2003
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