API
Important classes
Class to manage RESP jobs. |
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Class to manage a molecule |
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Class to manage one conformer of a molecule. |
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Class to manage one orientation of a conformer. |
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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 |
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Constrain a group of atoms to a specified charge. |
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Constrain a group of atoms to each have equivalent charge. |
Pre-configured classes
RespA1 config |
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RespA2 config |
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EspA1 config |
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EspA2 config |
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ATB Resp config |
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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. |
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Options for generating conformers |
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Options for setting up the grid for ESP computation |
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Base and utility classes
Users are not expected to interact with these classes directly.
Base class that all classes should subclass. |
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