Objectives | Team |
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Main objective: | Project owner: Chaya Stern (Deactivated) Joshua Horton |
Objectives for 2020: | Team members: David MobleyLee-Ping Wang Daniel Smith (Deactivated) Trevor Gokey Jessica Maat (Deactivated) Hyesu Jang |
Scientific Questions |
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Infrastructure requirements
QCArchive, torsiondrive, geomeTRIC, Fragmenter, ChemPer, OpenEye, RDKit, AmberTools (WBO?)
Data requirements
QCArchive / Molecule selection
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