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Volumn 105, Issue 4, 1996, Pages 1426-1436

Molecular dynamics with multiple time scales: The selection of efficient reference system propagators

Author keywords

[No Author keywords available]

Indexed keywords


EID: 0001388416     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.472005     Document Type: Article
Times cited : (110)

References (36)
  • 4
    • 85033845584 scopus 로고    scopus 로고
    • note
    • Using the Moore's Law assumption that computer chip speed doubles every 18 months.
  • 14
    • 85033871191 scopus 로고
    • Ph.D. thesis, Columbia University, New York, NY
    • S. J. Stuart, Ph.D. thesis, Columbia University, New York, NY, (1995).
    • (1995)
    • Stuart, S.J.1
  • 20
  • 22
    • 85033856022 scopus 로고    scopus 로고
    • note
    • This algorithm is thus more properly termed reversible NAPA, instead of reversible RESPA (see Ref. 2).
  • 23
    • 85033855580 scopus 로고    scopus 로고
    • note
    • The errors will still be self-correcting, however, and the trajectory will be stable: Γ(t+Γt) will always deviate in a negative direction from the perturbed trajectory, but may still coincide with the analytically correct trajectory. See Fig. 2.
  • 34
    • 85033851788 scopus 로고    scopus 로고
    • note
    • KE) (Ref. 36). We have found that the distribution of single-step energy errors is a more reliable method for distinguishing between energy errors due to enhanced fluctuations and those due to drifts. We hope to comment in more detail on these issues in a future publication.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.