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  Name I Use This Lines of Code   Current Committers Community Rating Reviews Description  
votca-ctp 0 1928
7 none 0 Charge carrier dynamics in an organic semiconductor can often be described in terms of charge ... [More] hopping between localized states. The hopping rates depend on electronic coupling elements, reorganization energies, and driving forces, which vary as a function of position and orientation of the molecules. The exact evaluation of these contributions in a molecular assembly is computationally prohibitive. Various, often semi-empirical, approximations are employed instead. The purpose of the toolkit is to simplify the workflow for charge transport simulations, provide a uniform error-control for the methods, flexible platform for their development, and eventually allow in silico pre-screening of organic semiconductors for specific applications. [Less]
PMI - Parallel Me... 1 1422
0 none 0 The Parallel Method Invocation (PMI) module allows to call arbitrary Python functions in parallel, and to create parallel instances of objects and call methods thereof. MPI can be used within the functions.
ESPResSo++ 4 97581
9 none 0 ESPResSo++ is a highy versatile, parallelized, scientific simulation software for coarse-grained simulations of atomic and molecular systems. ESPResSo++ is the descendant of the ESPResSo simulation software. It is implemented in C++ and controlled via Python.