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arXiv · 1812.10802

Molecular simulations minimally restrained by experimental data

Huafeng Xu
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Abstract

One popular approach to incorporating experimental data into molecular simulations is to restrain the ensemble average of observables to their experimental values. Here I derive equations for the equilibrium distributions generated by restrained ensemble simulations and the corresponding expected values of observables. My results suggest a method to restrain simulations so that they generate distributions that are minimally perturbed from the unbiased distributions while reproducing the experimental values of the observables within their measurement uncertainties.

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Huafeng Xu. 2019-03-30. Molecular simulations minimally restrained by experimental data. https://doi.org/10.1063/1.5089924

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