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    <id>347</id>
    <completedYear/>
    <publishedYear/>
    <thesisYearAccepted/>
    <language>eng</language>
    <pageFirst/>
    <pageLast/>
    <pageNumber/>
    <edition/>
    <issue/>
    <volume/>
    <type>reportzib</type>
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    <completedDate>1998-01-21</completedDate>
    <publishedDate>1998-01-21</publishedDate>
    <thesisDateAccepted>--</thesisDateAccepted>
    <title language="eng">A Hybrid Monte Carlo Method for Essential Molecular Dynamics</title>
    <abstract language="eng">Recently, a novel concept for the computation of essential features of Hamiltonian systems (such as those arising in molecular dynamics) has been proposed. The realization of that concept was based on subdivision techniques applied to the Frobenius--Perron operator for the dynamical system. The present paper suggests an alternative but related concept based on statistical mechanics, which allows to attack realistic molecular systems. In a first step, the frequency of conformational changes is characterized in statistical terms leading to the definition of some Markov operator $T$ that describes the corresponding transition probabilities within the canonical ensemble. In a second step, a discretization of $T$ via hybrid Monte Carlo techniques (based on short term subtrajectories only) is shown to lead to a stochastic matrix $P$. With these theoretical preparations, an identification algorithm for conformations is applicable (to be presented elsewhere). Numerical results for the n-pentane molecule are given and interpreted.</abstract>
    <identifier type="serial">SC-98-04</identifier>
    <identifier type="opus3-id">348</identifier>
    <identifier type="urn">urn:nbn:de:0297-zib-3474</identifier>
    <enrichment key="SourceTitle">A compl. rev. vers. appeared under the title: " A Direct Approach to Conformational Dynamics Based on Hybrid Monte Carlo" in: J. Comput. Phys. 151 (1999) 146-168</enrichment>
    <author>Christof Schütte</author>
    <author>Alexander Fischer</author>
    <author>Wilhelm Huisinga</author>
    <author>Peter Deuflhard</author>
    <series>
      <title>ZIB-Report</title>
      <number>SC-98-04</number>
    </series>
    <collection role="ddc" number="000">Informatik, Informationswissenschaft, allgemeine Werke</collection>
    <collection role="msc" number="15A18">Eigenvalues, singular values, and eigenvectors</collection>
    <collection role="msc" number="60J05">Discrete-time Markov processes on general state spaces</collection>
    <collection role="msc" number="62M15">Spectral analysis</collection>
    <collection role="msc" number="82B80">Numerical methods (Monte Carlo, series resummation, etc.) [See also 65-XX, 81T80]</collection>
    <collection role="msc" number="92E10">Molecular structure (graph-theoretic methods, methods of differential topology, etc.)</collection>
    <collection role="institutes" number="">ZIB Allgemein</collection>
    <collection role="persons" number="deuflhard">Deuflhard, Peter</collection>
    <collection role="persons" number="schuette">Schütte, Christof</collection>
    <file>https://opus4.kobv.de/opus4-zib/files/347/SC-98-04.ps</file>
    <file>https://opus4.kobv.de/opus4-zib/files/347/SC-98-04.pdf</file>
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