HIGHLIGHTS
- who: Xiaojuan Hu from the (UNIVERSITY) have published the research: Better force fields start with better data: A data set of cation dipeptide interactions, in the Journal: (JOURNAL) of 15/08/2021
- what: The authors provide three types of partial charges: u2022 Hirshfeld atomic charges computed by FHI-aims were derived based on the Hirshfeld partitioning scheme58 62. Ontologies created in this work have been tested with the OWL reasoner FACT++81. The the authors provide is particularly focused on parameterizing non-bonded interactions: The aim of AAMI is to make the set FAIR (Findable . . .
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