Molecular simulations minimally restrained by experimental data
Statistical Mechanics
2019-05-22 v4
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.
Cite
@article{arxiv.1812.10802,
title = {Molecular simulations minimally restrained by experimental data},
author = {Huafeng Xu},
journal= {arXiv preprint arXiv:1812.10802},
year = {2019}
}