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Volumn 100, Issue 4, 1996, Pages 1426-1433

Use of the grand canonical ensemble in potential of mean force calculations

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Indexed keywords


EID: 0001453671     PISSN: 00223654     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp951496n     Document Type: Article
Times cited : (26)

References (60)
  • 11
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    • Resat, H.; Mezei, M. Manuscript in preparation.
    • Resat, H.; Mezei, M. Manuscript in preparation.
  • 12
    • 85033049103 scopus 로고    scopus 로고
    • Resat, H.; McCammon, J. A. Work in progress.
    • Resat, H.; McCammon, J. A. Work in progress.
  • 20
    • 85033063913 scopus 로고    scopus 로고
    • Reference 5, p 82. Note that definitions of g(r) and W(r) differ only by a multiplying factor which can be incorporated into the constant in eq 1. Therefore, all the formalism for g(r) would be equally valid for deriving an expression for W(r).
    • Reference 5, p 82. Note that definitions of g(r) and W(r) differ only by a multiplying factor which can be incorporated into the constant in eq 1. Therefore, all the formalism for g(r) would be equally valid for deriving an expression for W(r).
  • 25
    • 0001636185 scopus 로고
    • 1975, 29, 307.
    • Adams, D. J. Mol. Phys. 1974, 28, 1241; 1975, 29, 307.
    • (1974) Mol. Phys. , vol.28 , pp. 1241
    • Adams, D.J.1
  • 26
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    • University Science ' Books: Mill Valley, CA
    • Rock, P. A. Chemical Tliermodynamics; University Science ' Books: Mill Valley, CA, 1983; p 237.
    • (1983) Chemical Tliermodynamics , pp. 237
    • Rock, P.A.1
  • 27
    • 85033049787 scopus 로고    scopus 로고
    • note
    • It was observed that the adjustment of the B parameter needs long test simulations and that the convergence characteristics of the average number of molecules calculated in a run with a "well" tuned B parameter may be rather slow. Although these effects have been observed to be small, they will still contribute to the thermodynamic state mismatches.
  • 33
    • 0001456868 scopus 로고
    • Lykos, P. G., Ed.; American Chemical Society: Washington, DC
    • Owicki, J. C. In Computer Modeling of Matter, Lykos, P. G., Ed.; American Chemical Society: Washington, DC, 1987.
    • (1987) Computer Modeling of Matter
    • Owicki, J.C.1
  • 35
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    • 1987,61.565; 1989,67,1207 (Errata).
    • Mezei, M. Mol. Phys. 1980,40,901; 1987,61.565; 1989,67,1207 (Errata).
    • (1980) Mol. Phys. , vol.40 , pp. 901
    • Mezei, M.1
  • 36
    • 85033052889 scopus 로고    scopus 로고
    • note
    • Since the biasing function is regularly updated, simple error analysis methods such as block averages are not feasible in the adaptive umbrella sampling technique. Therefore, the convergence of the calculations is decided on by comparing the successive iterations, and the simulations are continued until the changes in pmf after the successive iterations are smaller than a certain value. The estimated statistical error for the LJ-LJ pmf is ; approximately 0.4 kcalmol, and it is approximately 0.7 kcalmol for the Na-Cl case.
  • 43
    • 85033065029 scopus 로고    scopus 로고
    • These small deviations from the targeted average number of molecules can actually be further corrected by the fine adjustment of the parameter.
    • These small deviations from the targeted average number of molecules can actually be further corrected by the fine adjustment of the parameter.
  • 46
    • 85033039843 scopus 로고    scopus 로고
    • Different water models are used in these two cases, TIP4P vs TIPS2, so a direct comparison is not actually appropriate.
    • Different water models are used in these two cases, TIP4P vs TIPS2, so a direct comparison is not actually appropriate.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.