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Using the ATB

  • Overview of the ATB
  • Registering for an ATB Account
  • Searching for Molecules
  • Submitting New Molecules
  • Downloading Outputs

About the ATB

  • Methodology
  • Feature List
  • References

OFraMP

  • About OFraMP
  • Importing a Molecule into OFraMP
  • Shell size
  • Selecting Fragments
  • Missing Charges
  • Manually changing the charge of an atom
  • Saving Your Progress
  • Sending Charges to the ATB
  • Downloading Coordinate and Topology files

The Containerized ATB

  • Using the ATB as a Container
  • Installation Prerequisites
  • Installing Docker
  • Installing and Starting the ATB
  • Installing GAMESS
  • Initializing the ATB Database
  • Adding New Users
  • Committing Changes to a Container
  • Updating the ATB
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