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CSSI Framework: Cyberloop for Accelerated Bionanomaterials Design
2022
Zenodo
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This is a poster for the 2022 NSF CSSI PI meeting - we highlight the development of an integrated cyberinfrastructure for molecular simulations of nanomaterias and biomaterials i high accuracy and with high level automation, suitable for non-experts and experts. We combined the INTERFACE force field (IFF) and surface models with CHARMM-GUI and OpenKIM, resulting in a new CHARMM-GUI Nanomaterial Modeler, new functionality for force field comparisons in OpenKIM, and at least double the chemistry coverage of IFF.
doi:10.5281/zenodo.6842341
fatcat:rfkp627wzva3njqktecrk7axqy