In this paper we present CTRAMER (Charge-Transfer RAtes from Molecular dynamics, Electronic structure, and Rate theory) -an open-source software package for calculating interfacial charge-transfer (CT) rate constants in organic photovoltaic (OPV) materials based on ab-initio calculations and molecular dynamics simulations. The software is based on identifying representative donor/acceptor geometries within interfacial structures obtained from molecular dynamics simulation of donor/acceptor blends and calculating the corresponding Fermi's golden rule CT rate constants within the framework of the linearizedsemiclassical approximation. While the methods used are well-established, the integration of these state-of-the-art ideas from different disciplines to study photoinduced CT between excited states and explicit environment, in our opinion, makes this package unique and innovative. The software also provides tools for plotting other observables of interest. After outlining the features and implementation details, usage and performance of the software are demonstrated with results from an example OPV system.
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