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
ATB
Index
Edit on GitHub
Index