Overview Statistic: PDF-Downloads (blue) and Frontdoor-Views (gray)
  • Treffer 19 von 29
Zurück zur Trefferliste

Smoothed Molecular Dynamics for Thermally Embedded Systems

Zitieren Sie bitte immer diese URN: urn:nbn:de:0297-zib-1809
  • This paper makes use of statistical mechanics in order to construct effective potentials for Molecular Dynamics for systems with nonstationary thermal embedding. The usual approach requires the computation of a statistical ensemble of trajectories. In the context of the new model the evaluation of only one single trajectory is sufficient for the determination of all interesting quantities, which leads to an enormous reduction of computational effort. This single trajectory is the solution to a corrected Hamiltonian system with a new potential $\tilde{V}$. It turns out that $\tilde{V}$ can be defined as spatial average of the original potential $V$. Therefore, the Hamiltonian dynamics defined by $\tilde{V}$ is smoother than that effected by $V$, i.e. a numerical integration of its evolution in time allows larger stepsizes. Thus, the presented approach introduces a Molecular Dynamics with smoothed trajectories originating from spatial averaging. This is deeply connected to time--averaging in Molecular Dynamics. These two types of {\em smoothed Molecular Dynamics} share advantages (gain in efficiency, reduction of error amplification, increased stability) and problems (necessity of closing relations and adaptive control schemes) which will be explained in detail.

Volltext Dateien herunterladen

Metadaten exportieren

Weitere Dienste

Teilen auf Twitter Suche bei Google Scholar Statistik - Anzahl der Zugriffe auf das Dokument
Metadaten
Verfasserangaben:Christof Schütte
Dokumentart:ZIB-Report
Datum der Erstveröffentlichung:17.05.1995
Schriftenreihe (Bandnummer):ZIB-Report (SC-95-14)
ZIB-Reportnummer:SC-95-14
Accept ✔
Diese Webseite verwendet technisch erforderliche Session-Cookies. Durch die weitere Nutzung der Webseite stimmen Sie diesem zu. Unsere Datenschutzerklärung finden Sie hier.