Missing Charges

One or multiple atom groups may not be able to assigned a charge from the available pre-parametrised molecules from the ATB at your chosen shell size. These atom groups will be coloured in red.

To resolve this, click ‘Send missing to ATB’ in OFraMP’s menu. This will generate a one or more molecule’s that will cover the missing paramter space, and send them to the ATB for processing.

You can also choose to submit a molecule in the ATB that covers the missing parameter space yourself.

The missing charge parameters can also be assigned manually.

Reducing the shell size to search for the missing atom groups in a larger set of fragments is also an option.