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Optimized expanded ensembles for simulations involving molecular insertions and deletions. II. Open systems
1School of Chemical and Biomolecular Engineering, Cornell University, Ithaca, New York 14853, USA. fe13@cornell.edu
The Journal of Chemical Physics
|November 13, 2007
Summary
Expanded ensemble (EXE) methods are extended to chemical potential equilibrium in various ensembles. This overcomes challenges in whole-molecule transfers by optimizing intermediate coupling states for efficient molecular simulations.
Area of Science:
- * Computational chemistry
- * Statistical mechanics
- * Molecular simulation
Background:
- * Chemical potential equilibrium is crucial for understanding phase behavior and solvation.
- * Traditional methods face challenges in simulating whole-molecule transfers between systems.
- * Expanded ensemble (EXE) methods offer a framework for enhanced sampling in molecular simulations.
Purpose of the Study:
- * Extend expanded ensemble (EXE) methods to Grand Canonical, osmotic, and Gibbs ensembles.
- * Develop strategies to overcome difficulties in implementing whole-molecule transfers.
- * Optimize intermediate coupling states for efficient molecular simulations.
Main Methods:
- * Extension of EXE methods to target ensembles.
- * Addressing the sampling problem via optimal frequency distributions and biasing weights.
- * Addressing the staging problem via optimal spacing distributions for intermediate states.
- * Development of discretized EXE algorithms for fewer coupling stages.
Main Results:
- * Proposed methods effectively handle whole-molecule transfers in various ensembles.
- * Optimized sampling and staging strategies significantly reduce simulation time.
- * Demonstrated validity through application to solvation and vapor-liquid equilibrium problems.
Conclusions:
- * The extended EXE methods provide a robust framework for simulating chemical potential equilibrium.
- * Optimized intermediate state strategies enhance the efficiency of molecular simulations.
- * These advancements facilitate accurate modeling of complex systems like solvation and phase transitions.
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