Recently, the use of reservoirs has been shown to improve sampling in temperature replica exchange simulations. This method is currently being expanded for use with non-temperature based schemes such as pH replica exchange. The use of reservoirs allows for conformational searching to be separated from sampling within particular minima. This provides a significant advantage for cases such as when multiple minima are separated by high energy barriers, as are often seen between protonated and deprotonated states in pH replica exchange. However, the use of reservoirs potentially introduces issues that could create biased sampling. Questions naturally arise as to whether a given Boltzmann or non-Boltzmann distribution of conformations is suitable to be used as a reservoir. It can be shown that using an incomplete or biased reservoir will yield inaccurate statistics from simulation. New methods are discussed for evaluating reservoirs and correcting for bias or incompleteness in them.

Advances in reservoir replica exchange methodology

247th National Meeting (2014)

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