charges
Generate partial charges, charge corrections and virtual sites for molecules
Modules
Generate bond charge corrections for molecules from a collection of BCC parameters. |
|
Exceptions raised when generating charges for a molecule. |
|
Generate partial charges for molecules from a collection of library parameters. |
|
Generate partial for molecules from a QC calculation. |
|
Generate canonical RESP charges for molecules in multiple conformers. |
|
Generate virtual sites for molecules from a collection of virtual site parameters. |