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An algorithm for the uniform sampling of iso-energy surfaces and for the calculation of microcanonical averages (Articolo in rivista)

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An algorithm for the uniform sampling of iso-energy surfaces and for the calculation of microcanonical averages (Articolo in rivista) (literal)

Anno

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Alternative label

Rapallo A. (2006)
An algorithm for the uniform sampling of iso-energy surfaces and for the calculation of microcanonical averages
in Journal of computational chemistry; John Wiley & Sons, Ltd., New York (Stati Uniti d'America)
(literal)

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http://onlinelibrary.wiley.com/doi/10.1002/jcc.20342/abstract;jsessionid=6E2809F24513A4BB7089A178E7895E82.d02t02 (literal)

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Titolo

An algorithm for the uniform sampling of iso-energy surfaces and for the calculation of microcanonical averages (literal)

Abstract

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. (literal)

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