wehs7661 / ensemble_md

A python package for performing GROMACS simulation ensembles
MIT License
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Add relevant functionalities for estimating the spectral gap uncertainties #39

Closed wehs7661 closed 7 months ago

wehs7661 commented 7 months ago

In this PR, we added analysis/synthesize_data.py, which contains functions including synthesize_traj and synthesize_transmtx that can be used to estimate the uncertainty of a spectral using the bootstrap method in the modified function calc_spectral_gap in analyze_matrix.py. Additionally, the function calc_t_relax is added for the calculation of the relaxation time, which is proportional to the reciprocal of the spectral gap. We'll leave the unit tests for these newly added functions in another PR after merging #37 first.