Simple algorithm for isothermal-isobaric molecular dynamics
Copyright 2004 Wiley Periodicals, Inc. J Comput Chem 25: 749-761, 2004
| Veröffentlicht in: | Journal of computational chemistry. - 1984. - 25(2004), 5 vom: 15. Apr., Seite 749-61 |
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| 1. Verfasser: | |
| Format: | Aufsatz |
| Sprache: | English |
| Veröffentlicht: |
2004
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| Zugriff auf das übergeordnete Werk: | Journal of computational chemistry |
| Schlagworte: | Journal Article |
| Zusammenfassung: | Copyright 2004 Wiley Periodicals, Inc. J Comput Chem 25: 749-761, 2004 We review principles of non-Hamiltonian statistical mechanics and present a new set of equations and integration algorithm for isothermal-isobaric dynamics. The chief advantage of the present scheme is that it is somewhat simpler than previous methods. We perform numerical simulations to test the accuracy of the algorithm and compare its stability to that of a "gold standard," a symplectic integrator for Hamiltonian dynamics of the same system. The stability of the isothermal-isobaric algorithm is comparable to the stability of the symplectic integrator |
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| Beschreibung: | Date Completed 27.04.2004 Date Revised 23.02.2004 published: Print Citation Status PubMed-not-MEDLINE |
| ISSN: | 0192-8651 |