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The Journal of Chemical Physics
Volumn 79, Issue 9, 1983, Pages 4576-4584
The role of long ranged forces in determining the structure and properties of liquid water
Author keywords

[No Author keywords available]
Indexed keywords

EID: 36749115010     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.446373     Document Type: Article
Times cited : (359)
References (49)
  • 1
    • 85034726650 scopus 로고    scopus 로고
    • For reviews on computer simulations of water, see Refs. 2-4.
  • 41
    • 85034724603 scopus 로고    scopus 로고
    • Adams et al. (Ref. 28) suggested two forms for the switching function. The first had a small discontinuity at [formula omitted] The second was continuous, but had a discontinuous derivative at both [formula omitted] and [formula omitted] Steinhauser (Ref. 40) suggested a form that was continuous and had a continuous derivative everywhere, including at [formula omitted] and [formula omitted] Some algorithms for integrating the equations of motion in molecular dynamics, such as the Verlet algorithm, depend for their accuracy on the assumption that the forces have a continuous time derivative. In order for this to be true, the force must have a continuous space derivative and hence the potential energy must have two continuous space derivatives. The choice of switching function made here satisfies that condition.
  • 46
    • 84952267166 scopus 로고    scopus 로고
    • Ladd (Ref. 32) found that for the ST2 model, the pressure is a strongly increasing function of system size for his multipole method that is closely related to the Ewald method.

* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.