ArticleThe Journal of chemical physics2009
Absolute free energies and equilibrium ensembles of dense fluids computed from a nondynamic growth method.
Article in The Journal of chemical physics, 2009. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 2 papers.
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2 citing papers in PubMed.
- Rapid sampling of all-atom peptides using a library-based polymer-growth approach.Journal of computational chemistry · 2011Article
- Efficient equilibrium sampling of all-atom peptides using library-based Monte Carlo.The journal of physical chemistry. B · 2010Article
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2 authors.
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Abstract
We demonstrate a nondynamical Monte Carlo method to compute free energies and generate equilibrium ensembles of dense fluids. In this method, based on step-by-step polymer growth algorithms, an ensemble of n+1 particles is obtained from an ensemble of n particles by generating configurations of the n+1st particle. A statistically rigorous resampling scheme is utilized to remove configurations with low weights and to avoid a combinatorial explosion; the free energy is obtained from the sum of the weights. In addition to the free energy, the method generates an equilibrium ensemble of the full system. We consider two different system sizes for a Lennard-Jones fluid and compare the results with conventional Monte Carlo methods.
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