BLOCKING

Tools for assessing convergence of Molecular Dynamics simulations by error analysis of calculated ensemble averages and free energies

• Reblocking of mono-dimensional serially correlated unbiased data series (e.g. Collective variables) [https://doi.org/10.1063/1.457480]

• Reblocking approach for mono-dimensional biased CVs (WTMetaD with 1 CV or PBMetaD) [https://doi.org/10.1007/978-1-4939-9608-7_21]

• Automatic selection of correlation length and standard error of the mean

• Tools for analyses

*Requirements:

NumPY [https://numpy.org] SciPy [https://scipy.org]

If you find bugs or if you want to contribute please contact francesco.pesce@bio.ku.dk