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Volumn 104, Issue 8, 1996, Pages 2898-2920

The Hessian biased singular value decomposition method for optimization and analysis of force fields

Author keywords

[No Author keywords available]

Indexed keywords


EID: 0001185199     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.471112     Document Type: Article
Times cited : (42)

References (58)
  • 2
    • 0003475941 scopus 로고
    • edited by W. F. Gunsteren and P. K. Weiner ESCOM, Leiden
    • (b) Computer Simulation of Biomolecular Systems, edited by W. F. Gunsteren and P. K. Weiner (ESCOM, Leiden, 1989).
    • (1989) Computer Simulation of Biomolecular Systems
  • 14
    • 85033050246 scopus 로고    scopus 로고
    • It is used in conjunction with the Vibrate module of Pro-POLYGRAF from Molecular Simulations, Inc., Burlington, MA 02154
    • (b) It is used in conjunction with the Vibrate module of Pro-POLYGRAF from Molecular Simulations, Inc., Burlington, MA 02154.
  • 15
    • 85033047803 scopus 로고    scopus 로고
    • note
    • Residue components in the Hessian optimization might be approximated by assuming that the vibrational wave function is unchanged for small changes in the force constants (see Ref. 6). However we computed these residues by finite difference of each parameter without any such approximation.
  • 50
    • 85033036601 scopus 로고    scopus 로고
    • note
    • +G, instead of using the SVD of G. However, in this approach the condition ratio is also squared making the control of the numerical solution quite difficult.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.