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Volumn 108, Issue 9, 1998, Pages 3383-3385

A novel Monte Carlo algorithm for polarizable force fields: Application to a fluctuating charge model for water

Author keywords

[No Author keywords available]

Indexed keywords


EID: 1542276274     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.475773     Document Type: Article
Times cited : (57)

References (28)
  • 23
    • 85034282861 scopus 로고    scopus 로고
    • note
    • fq is the total number of fluctuating charges in the system.
  • 25
    • 85034299883 scopus 로고    scopus 로고
    • In Ref. 10 an Ewald sum is used for the long-range electrostatic energy. Since this paper is only concerned with the testing of the fluctuating-charge Monte Carlo algorithm, we have not included the Ewald sum. Use of an Ewald sum is straightforward in Monte Carlo calculations and it has been used, for example, in Refs. 13 and 14
    • In Ref. 10 an Ewald sum is used for the long-range electrostatic energy. Since this paper is only concerned with the testing of the fluctuating-charge Monte Carlo algorithm, we have not included the Ewald sum. Use of an Ewald sum is straightforward in Monte Carlo calculations and it has been used, for example, in Refs. 13 and 14.
  • 26
    • 85034294115 scopus 로고    scopus 로고
    • note
    • A second production period was carried out in all cases and the results of the two production periods agree to better than the reported standard deviations from the block averages.
  • 27
    • 85034296830 scopus 로고    scopus 로고
    • note
    • fq=1 take approximately 60 hours on a Silicon Graphics R10000 processor.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.