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|a DE-627
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|a eng
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|a Rapallo, Arnaldo
|e verfasserin
|4 aut
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|a An algorithm for the uniform sampling of iso-energy surfaces and for the calculation of microcanonical averages
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|c 2006
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|a Text
|b txt
|2 rdacontent
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|a ohne Hilfsmittel zu benutzen
|b n
|2 rdamedia
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|2 rdacarrier
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|a Date Completed 02.05.2006
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|a Date Revised 24.11.2016
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|a published: Print
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|a Citation Status MEDLINE
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|a In this article an algorithm is proposed to efficiently perform the uniform sampling of an iso-energy surface corresponding to a fixed potential energy U of a molecular system, and for calculating averages of certain quantities over microstates having this energy (microcanonical averages). The developed sampling technique is based upon the combination of a recently proposed method for performing constant potential energy molecular dynamics simulations [Rapallo, A. J Chem Phys 2004, 121, 4033] with well-established thermostatting techniques used in the framework of standard molecular dynamics simulations, such as the Andersen thermostat, and the Nose-Hoover chain thermostat. The proposed strategy leads to very accurate and drift-free potential energy conservation during the whole sampling process, and, very important, specially when dealing with high-dimensional or complicated potential functions, it does not require the calculation of the potential energy function hessian. The technique proved to be very reliable for sampling both low- and high-dimensional surfaces
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|a Journal Article
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|a Hydrocarbons
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 27(2006), 4 vom: 20. März, Seite 414-25
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnns
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|g volume:27
|g year:2006
|g number:4
|g day:20
|g month:03
|g pages:414-25
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