Sampling Enhancement and Free Energy Prediction by the Flying Gaussian Method

We present a novel sampling enhancement and free energy prediction technique based on parallel simulation of the studied system with a shared bias potential. This history-independent bias potential is defined using selected degrees of freedom (collective variables). Each parallel walker of the syste...

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Bibliographic Details
Published in:Journal of chemical theory and computation 2016-09, Vol.12 (9), p.4644-4650
Main Authors: Šućur, Zoran, Spiwok, Vojtěch
Format: Article
Language:English
Subjects:
Bias
Computer simulation
Degrees of freedom
Flying
Free energy
Mathematical analysis
Mathematical models
Sampling
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Summary:We present a novel sampling enhancement and free energy prediction technique based on parallel simulation of the studied system with a shared bias potential. This history-independent bias potential is defined using selected degrees of freedom (collective variables). Each parallel walker of the system bears a single Gaussian shaped bias potential centered in current values of collective variables. Sampling enhancement is achieved by concentration of multiple walkers in certain free energy minimum. The method was successfully demonstrated on selected molecular systems, and presumed advantages over methods based on a history-dependent bias potential are discussed.
ISSN:1549-9618
1549-9626
DOI:10.1021/acs.jctc.6b00551