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A replica exchange transition interface sampling method with multiple interface sets for investigating networks of
David W H Swenson1, Peter G Bolhuis1
1van 't Hoff Institute for Molecular Sciences, Universiteit van Amsterdam, PO Box 94157, 1090 GD Amsterdam, The Netherlands.
The Journal of Chemical Physics
|August 3, 2014
Summary
This study enhances transition interface sampling (TIS) for complex rare event simulations by combining multiple state TIS with replica exchange TIS. The improved method achieves better convergence and reveals system-dependent kinetics.
Area of Science:
- Computational Chemistry
- Statistical Mechanics
- Rare Event Simulation
Background:
- The multiple state transition interface sampling (TIS) framework enables simulation of complex rare event transitions.
- Practical application of TIS is often hindered by convergence issues.
Purpose of the Study:
- To improve the convergence of multiple state TIS.
- To investigate the kinetics of complex reaction networks.
Main Methods:
- Combined multiple state TIS with replica exchange TIS.
- Introduced multiple interface sets for defining multiple order parameters per state.
- Applied the methodology to a model system of independent dimers with two states.
Main Results:
- Successfully simulated reaction networks with up to 64 microstates.
- Determined microcanonical ensemble kinetics and analyzed sampling convergence.
- Observed that system kinetics are dependent on instantaneous system composition.
Conclusions:
- The combined TIS approach offers improved convergence for rare event simulations.
- System kinetics are influenced by potential and kinetic energy, linked to system composition.
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