Solvent-shift Monte Carlo: a cluster algorithm for solvated systems

Christopher Adam Hixson; James P. Benigni; David J. Earl

doi:10.1039/B905254B

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Physical Chemistry Chemical Physics

Issue 30, 2009

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Solvent-shift Monte Carlo: a cluster algorithm for solvated systems

Christopher Adam Hixson , James P. Benigni and David J. Earl

Phys. Chem. Chem. Phys., 2009, 11, 6335-6338

DOI: 10.1039/B905254B
Received 16 Mar 2009, Accepted 12 May 2009
First published on the web 15 Jun 2009

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We present a cluster algorithm for the efficient simulation of solvated systems that we term solvent-shift Monte Carlo (SSMC). The algorithm involves a conformational change in a solvated solute molecule of interest, followed by a concerted movement of solvent particles about a rotation axis. The method satisfies detailed balance and can be applied to existing schemes to sample conformational space, where an axis or plane of rotation can be defined. We demonstrate that the algorithm significantly enhances the sampling of phase space in solvated systems, and may be easily combined with other advanced sampling techniques.

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Physical Chemistry Chemical Physics

Solvent-shift Monte Carlo: a cluster algorithm for solvated systems

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