API
Important classes
Class to manage RESP jobs. |
|
Class to manage a molecule |
|
Class to manage one conformer of a molecule. |
|
Class to manage one orientation of a conformer. |
|
Self-contained class to solve RESP charges with charge constraints |
The below classes are less used, but part of constructing and interacting with charge constraints.
Class to manage atoms for charge constraints |
|
Constrain a group of atoms to a specified charge. |
|
Constrain a group of atoms to each have equivalent charge. |
Pre-configured classes API
Configuration for typical RESP |
|
Configuration for one-stage RESP |
|
Configuration for typical unrestrained ESP |
|
Configuration for the unrestrained ESP fit used in the Weiner et al. AMBER force field. |
|
Configuration used by the AutomatedTopologyBuilder |
|
Class to manage RESP2 jobs |
Options for customizing RESP
Use these classes to customise the calculation of RESP charges.
Options for setting charge constraints and charge equivalence constraints. |
|
Options for generating conformers |
|
Options for setting up the grid for ESP computation |
|
|
|
|
|
|
|
|
Base and utility classes
Users are not expected to interact with these classes directly.
Base class that all classes should subclass. |
|
|
|
|
|
Class used to iteratively solve the matrix of linear equations Ax=b for the charges. |
|
|
|
|