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The Journal of Chemical Physics
Volumn 97, Issue 6, 1992, Pages 4309-4315
Atomic level simulations on a million particles: The cell multipole method for Coulomb and London nonbond interactions
Author keywords

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Indexed keywords

EID: 5244247401     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.463935     Document Type: Article
Times cited : (391)
References (15)
  • 8
    • 84955430154 scopus 로고    scopus 로고
    • Master thesis, MIT Artificial Intelligence Lab Report 995, 1987
    • Zhao, F.1
  • 9
    • 84955428975 scopus 로고    scopus 로고
    • The series is derived by writing [inline formula] and treating the terms in the parentheses as a small quantity. The multipoles are obtained by writing quantities such as [inline formula] as scalar products of tensors and then symmetrizing the tensors with respect to x, y, z components
  • 10
    • 84955428263 scopus 로고    scopus 로고
    • In force fields descriptions of polymers/dendrimers, besides the nonbond Coulomb interactions considered here (which typically accounts for more than 90% of total calculations), there are bonding interactions to describe stretching, bending, and torsions, and nonbonding Leonard-Jones 6-12 potentials, the hydrogen-bonding 10-12 potentials, etc. The system is equilibrated with the full force field. The time and accuracy of the calculations reported here refers only to the energy and force of the nonbonding Coulombic part for one equilibrated configuration (we tested several different configurations, the changes in results are negligible). In the energy minimization of the structure, the full force field is used, with the nonbonding Coulombic part calculated either by the CMM or the cutoff methods

* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.