Optimal allocation of replicas in parallel tempering simulations.

Nitin Rathore; Manan Chopra; Juan J de Pablo

doi:10.1063/1.1831273

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Optimal allocation of replicas in parallel tempering simulations.

Nitin Rathore·Manan Chopra·Juan J de Pablo

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Abstract

We have studied the efficiency of parallel tempering simulations for a variety of systems including a coarse-grained protein, an atomistic model polypeptide, and the Lennard-Jones fluid. A scheme is proposed for the optimal allocation of temperatures in these simulations. The method is compared to the existing empirical approaches used for this purpose. Accuracy associated with the computed thermodynamic quantities such as specific heat is also computed and their dependence on the trial-exchange acceptance rate is reported.

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Bacterial Proteins Computer Simulation Models, Molecular Peptides Protein Structure, Tertiary Staphylococcal Protein A Temperature Journal Article Research Support, Non-U.S. Gov't

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Nitin Rathore, Manan Chopra, Juan J de Pablo. 2005-01-08. Optimal allocation of replicas in parallel tempering simulations.. https://doi.org/10.1063/1.1831273

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