Ensuring Mixing Efficiency of Replica-Exchange Molecular Dynamics Simulations
We address the question of constructing a protocol for replica-exchange molecular dynamics (REMD) simulations that make efficient use of the replica space, assess whether published applications are achieving such "mixing" efficiency, and provide a how-to
|Collections||ANU Research Publications|
|Source:||Journal of Chemical Theory and Computation (JCTC)|
|01_Abraham_Ensuring_Mixing_Efficiency_of_2008.pdf||797.55 kB||Adobe PDF||Request a copy|
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