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OpenPathSampling: A Python framework for path sampling simulations. I. Basics
[article]
2018
bioRxiv
pre-print
Transition path sampling techniques allow molecular dynamics simulations of complex systems to focus on rare dynamical events, providing insight into mechanisms and the ability to calculate rates inaccessible by ordinary dynamics simulations. While path sampling algorithms are conceptually as simple as importance sampling Monte Carlo, the technical complexity of their implementation has kept these techniques out of reach of the broad community. Here, we introduce an easy-to-use Python framework
doi:10.1101/351494
fatcat:j5httxt66zhkldu6evmulycmgy