Microcanonical thermostatistics analysis without histograms: Cumulative distribution and Bayesian approaches

Microcanonical thermostatistics analysis has become an important tool to reveal essential aspects of phase transitions in complex systems. An efficient way to estimate the microcanonical inverse temperature β(E)β(E) and the microcanonical entropy S(E)S(E) is achieved with the statistical temperature weighted histogram analysis method (ST-WHAM). The strength of this method lies on its flexibility, as it can be used to analyse data produced by algorithms with generalised sampling weights. However, for any sampling weight, ST-WHAM requires the calculation of derivatives of energy histograms H(E)H(E), which leads to non-trivial and tedious binning tasks for models with continuous energy spectrum such as those for biomolecular and colloidal systems. Here, we discuss two alternative methods that avoid the need for such energy binning to obtain continuous estimates for H(E)H(E) in order to evaluate β(E)β(E) by using ST-WHAM: (i) a series expansion to estimate probability densities from the empirical cumulative distribution function (CDF), and (ii) a Bayesian approach to model this CDF. Comparison with a simple linear regression method is also carried out. The performance of these approaches is evaluated considering coarse-grained protein models for folding and peptide aggregation.