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23
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85034282861
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note
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fq is the total number of fluctuating charges in the system.
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24
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0002775934
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edited by B. Pullman Reidel, Dordrecht
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25
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85034299883
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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
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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.
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26
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85034294115
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note
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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.
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27
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85034296830
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note
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fq=1 take approximately 60 hours on a Silicon Graphics R10000 processor.
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