Torsional path integral Monte Carlo method for the quantum simulation of large molecules
نویسندگان
چکیده
منابع مشابه
Torsional path integral Monte Carlo method for the quantum simulation of large molecules
A molecular application is introduced for calculating quantum statistical mechanical expectation values of large molecules at nonzero temperatures. The Torsional Path Integral Monte Carlo ~TPIMC! technique applies an uncoupled winding number formalism to the torsional degrees of freedom in molecular systems. The internal energy of the molecules ethane, n-butane, n-octane, and enkephalin are cal...
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A new technique for evaluating the absolute free energy of large molecules is presented. Quantum-mechanical contributions to the intramolecular torsions are included via the torsional path integral Monte Carlo ~TPIMC! technique. Importance sampling schemes based on uncoupled free rotors and harmonic oscillators facilitate the use of the TPIMC technique for the direct evaluation of quantum parti...
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ژورنال
عنوان ژورنال: The Journal of Chemical Physics
سال: 2002
ISSN: 0021-9606
DOI: 10.1063/1.1467342