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Showing 1 to 2 of 2 for “"Hamiltonian replica exchange"”.
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Advances in Computational Solvation Thermodynamics
… with each simulation; 3) Validation of Hamiltonian replica exchange, a technique which swaps λ values between two otherwise independent simulations. Taken together, these techniques promise to increase the accuracy and precision of free energy, entropy and enthalpy calculations. …
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Towards improved simulations of self-organising molecular materials
… In the final result chapter of this thesis, Hamiltonian replica exchange simulations are performed employing soft-core replicas for a Gay-Berne system. The simulation results show an order of magnitude increase in equilibration speed of the ordered phase when compared to conventional …