Hybrid algorithms combining nonequilibrium molecular dynamics and Monte Carlo (neMD/MC) offer a powerful avenue for improving the sampling efficiency of computer simulations of complex systems. These neMD/MC algorithms are also increasingly finding use in applications where conventional approaches are impractical, such as constant-pH simulations with explicit solvent. However, selecting an optimal nonequilibrium protocol for maximum efficiency often represents a non-trivial challenge. We will discuss our efforts to evaluate the efficiency of a broad class of neMD/MC algorithms and protocols within the framework of linear response theory. In particular, we derive an efficiency metric that can be understood in terms of intrinsic physical properties of the system under study (the magnitude and time scale of force fluctuations).<br/>A parametric treatment of this equation can convert preliminary simulation data into an estimate of optimal protocol parameters. Examples are given, including results from our recent work with constant-pH MD simulations.

Assessing and optimizing efficiency in nonequilibrium molecular dynamics/Monte Carlo simulations

253rd National Meeting (2017)

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