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Fig. 2 | Journal of Cheminformatics

Fig. 2

From: AtomicChargeCalculator: interactive web-based calculation of atomic charges in large biomolecular complexes and drug-like molecules

Fig. 2

Setup of jobs in AtomicChargeCalculator. The setup of an ACC calculation takes place in three steps, each step referring to one of three aspects: the molecule and its total charge, the set of EEM parameters to be used in the EEM equation, and the computation options. These three aspects uniquely define an ACC job. A single setup may lead to running several ACC jobs. Based on the information in the uploaded structure files, ACC suggests a default setup, which can be adjusted by the user prior to starting the calculation. Explanations are available in the interactive guides, tool tips and Wiki pages

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Journal of Cheminformatics

ISSN: 1758-2946

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