Ab initio Path Integral Molecular Dynamics Based on Fragment Molecular Orbital Method

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概要

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• We have developed an ab initio path integral molecular dynamics method based on the fragment molecular orbital method. This “FMO-PIMD” method can treat both nuclei and electrons quantum mechanically, and is useful to simulate large hydrogen-bonded systems with high accuracy. After a benchmark calculation for water monomer, water trimer and glycine pentamer have been studied using the FMO-PIMD method to investigate nuclear quantum effects on structure and molecular interactions. The applicability of the present approach is demonstrated through a number of test calculations.

• 2009-10-15

著者

• Watanabe Hirofumi

  Crest Japan Science And Technology Agency

• Tanaka Shigenori

  CREST, Japan and Science and Technology Agency, 4-1-8 Honcho, Kawaguchi, Saitama 332-0012

• Fujita Takatoshi

  Graduate School of Human Development and Environment, Kobe University, 3-11 Tsurukabuto, Nada, Kobe 657-8501

• Watanabe Hirofumi

  CREST, Japan and Science and Technology Agency, 4-1-8 Honcho, Kawaguchi, Saitama 332-0012

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• 1TP3-05 レプリカ交換分子動力学法による単量体ポリグルタミンタンパクの特性研究(蛋白質-物性(安定性,折れたたみなど),第47回日本生物物理学会年会)
• Ab initio Path Integral Molecular Dynamics Based on Fragment Molecular Orbital Method

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