Statistically optimal analysis of samples from multiple equilibrium states
نویسندگان
چکیده
منابع مشابه
Statistically optimal analysis of samples from multiple equilibrium states.
We present a new estimator for computing free energy differences and thermodynamic expectations as well as their uncertainties from samples obtained from multiple equilibrium states via either simulation or experiment. The estimator, which we call the multistate Bennett acceptance ratio estimator (MBAR) because it reduces to the Bennett acceptance ratio estimator (BAR) when only two states are ...
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ژورنال
عنوان ژورنال: The Journal of Chemical Physics
سال: 2008
ISSN: 0021-9606,1089-7690
DOI: 10.1063/1.2978177