메뉴 건너뛰기




Volumn 105, Issue 22, 1996, Pages 9986-10007

Macrostates of classical stochastic systems

Author keywords

[No Author keywords available]

Indexed keywords


EID: 0008910807     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.472830     Document Type: Article
Times cited : (33)

References (49)
  • 2
    • 85033041865 scopus 로고    scopus 로고
    • For example, the Euclidean distance from the native conformation, the number of nearest-neighbor contacts that match contacts in the native conformation, and the radius of gyration have been used as order parameters
    • For example, the Euclidean distance from the native conformation, the number of nearest-neighbor contacts that match contacts in the native conformation, and the radius of gyration have been used as order parameters.
  • 5
    • 0042754937 scopus 로고    scopus 로고
    • Global Minimization of Nonconvex Energy Functions: Molecular Conformation and Protein Folding: DIMACS Workshop, edited by P. Pardalos, D. Shalloway, and G. Xue American Mathematical Society, Providence, RI
    • B. Church, M. Orešič, and D. Shalloway, in Global Minimization of Nonconvex Energy Functions: Molecular Conformation and Protein Folding: DIMACS Workshop, Vol. 23 of DIMACS Series in Discrete Mathematics and Theoretical Computer Science, edited by P. Pardalos, D. Shalloway, and G. Xue (American Mathematical Society, Providence, RI, 1996), pp. 41-64.
    • (1996) DIMACS Series in Discrete Mathematics and Theoretical Computer Science , vol.23 , pp. 41-64
    • Church, B.1    Orešič, M.2    Shalloway, D.3
  • 10
    • 0002121327 scopus 로고
    • S. Chandrasekhar, Rev. Mod. Phys. 15, 1 (1943). We assume that R is specified in Cartesian coordinates. In non-Cartesian coordinates (5) is modified by the inclusion of R-dependent Jacobean factors resulting from the implicit integrations over momentum space. To simplify the discussion, we assume that the diffusion tensor is isotropic so that D is a scalar. The Smoluchowski equation with an anisotropic diffusion tensor can be brought to the form of Eq. (5) by an apppropriate orthogonal transformation and reseating of coordinates.
    • (1943) Rev. Mod. Phys. , vol.15 , pp. 1
    • Chandrasekhar, S.1
  • 21
    • 85033044225 scopus 로고    scopus 로고
    • The eigenfunctions corresponding to negative eigenvalues are not normalizable
    • The eigenfunctions corresponding to negative eigenvalues are not normalizable.
  • 22
    • 85033064832 scopus 로고    scopus 로고
    • note
    • In quantum mechanics ψ would be called a "state function," but we do not use this term to avoid confusion with its thermodynamic meaning. 23 Without loss of generality we assume that there are no infinite potential barriers that dissect the space into completely disconnected subregions. (This would induce degenerate eigenfunctions with zero relaxation rates.) If this were the case, each subregion could be analyzed independently.
  • 23
    • 33645830747 scopus 로고
    • We previously called macrostate window functions "weighting functions" (Ref. 4). They have also been called "characteristic functions" [D. Chandler, J. Chem. Phys. 101, 9844 (1994)] and "site-localizing functions" (Ref. 20).
    • (1994) J. Chem. Phys. , vol.101 , pp. 9844
    • Chandler, D.1
  • 24
    • 85033058214 scopus 로고    scopus 로고
    • Throughout the paper, subscripted Greek letters identify macrostates and bear no relationship to regular Greek letters such as the inverse temperature β. Summations over these macrostate indices are over all m macrostates
    • Throughout the paper, subscripted Greek letters identify macrostates and bear no relationship to regular Greek letters such as the inverse temperature β. Summations over these macrostate indices are over all m macrostates.
  • 25
    • 85033037005 scopus 로고    scopus 로고
    • b.
    • b.
  • 26
    • 84940644968 scopus 로고
    • 0〉 provides an alternative measure of the "information" content of the macrostate description, although its experimental interpretation is not as clear as that of Y.
    • (1948) Bell System Tech. J. , vol.27 , pp. 379
    • Shannon, C.E.1
  • 27
    • 85033043728 scopus 로고    scopus 로고
    • note
    • α is the global minimum of V(R) within the a macrostate region. This specification may be a useful approximation, but it leads to violation of window conditions (20).
  • 28
    • 85033067091 scopus 로고    scopus 로고
    • note
    • n≥m terms in eigenfunction expansion (12), since the truncated expansion would not, in general, be positive semi-definite as required for a physical reduced distribution. In contrast, this property is guaranteed by Eq. (31).
  • 29
    • 85033053793 scopus 로고    scopus 로고
    • note
    • obs and F are identical since the matrices are similar.
  • 30
    • 85033040710 scopus 로고    scopus 로고
    • 0 does not satisfy normalization condition (16), and thus is proportional to, but is not itself, a reduced distribution
    • 0 does not satisfy normalization condition (16), and thus is proportional to, but is not itself, a reduced distribution.
  • 31
    • 85033047388 scopus 로고    scopus 로고
    • We explicitly display only time dependence within bra-ket vectors; the dependence on β and R is implicit
    • We explicitly display only time dependence within bra-ket vectors; the dependence on β and R is implicit.
  • 32
    • 85033054947 scopus 로고    scopus 로고
    • The equivalence of the integral and differential forms of the equations is proven in Appendix A of Ref. 4
    • The equivalence of the integral and differential forms of the equations is proven in Appendix A of Ref. 4.
  • 33
    • 85033034300 scopus 로고    scopus 로고
    • The determinant in Eq. (59) is irrelevant to the characteristic packet equations. It is included so that Eqs. (62) and (66) will be satisfied
    • The determinant in Eq. (59) is irrelevant to the characteristic packet equations. It is included so that Eqs. (62) and (66) will be satisfied.
  • 35
    • 85033043770 scopus 로고    scopus 로고
    • 0 has been shown to agree to within 5% with Monte Carlo calculations of the average energy for 6- and 7-atom Lennard-Jones microclusters (Ref. 4)
    • 0 has been shown to agree to within 5% with Monte Carlo calculations of the average energy for 6- and 7-atom Lennard-Jones microclusters (Ref. 4).
  • 37
    • 85033036059 scopus 로고    scopus 로고
    • Alternatively, the tanh in Eqs. (78b) and (79) could be replaced with the error function which has a similar shape (see Ref. 20 for use of the error function in a related context)
    • Alternatively, the tanh in Eqs. (78b) and (79) could be replaced with the error function which has a similar shape (see Ref. 20 for use of the error function in a related context).
  • 38
    • 85033050110 scopus 로고    scopus 로고
    • Since η is a vector, Eq. (80) represents N+1 conditions
    • Since η is a vector, Eq. (80) represents N+1 conditions.
  • 39
    • 85033064690 scopus 로고    scopus 로고
    • Equations (84) assumes that η points out of macrostate region a
    • Equations (84) assumes that η points out of macrostate region a.
  • 40
    • 85033054183 scopus 로고    scopus 로고
    • note
    • -2 (η R-ξ).
  • 42
    • 85033070697 scopus 로고    scopus 로고
    • note
    • α.
  • 43
    • 85033072458 scopus 로고    scopus 로고
    • note
    • 2 is negligible in the boundary regions outside of the transition regions.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.