BiophysicsbioRxiv
OpenPathSampling: A Python framework for path sampling simulations. II. Building and customizing path ensembles and sample schemes
D. W. H. Swenson, J.-H. Prinz, F. Noe…·P. G. Bolhuis
This paper introduces theoretical developments in the OpenPathSampling framework for path sampling simulations, focusing on path ensemble construction and Monte Carlo procedure customization.
DOI 10.1021/acs.jctc.8b00627