openforcefield.typing.engines.smirnoff.parameters.
vdWHandler
(**kwargs)[source]¶Handle SMIRNOFF <vdW>
tags
Warning
This API is experimental and subject to change.
Attributes: |
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Methods
add_parameter (parameter_kwargs) |
Add a parameter to the forcefield, ensuring all parameters are valid. |
assign_parameters (topology, system) |
Assign parameters for the given Topology to the specified System object. |
check_handler_compatibility (handler_kwargs) |
Checks if a set of kwargs used to create a ParameterHandler are compatible with this ParameterHandler. |
check_parameter_compatibility (parameter_kwargs) |
Check to make sure that the fields requiring defined units are compatible with the required units for the Parameters handled by this ParameterHandler |
find_matches (entity) |
Find the elements of the topology/molecule matched by a parameter type. |
get_parameter (parameter_attrs) |
Return the parameters in this ParameterHandler that match the parameter_attrs argument |
postprocess_system (system, topology, **kwargs) |
Allow the force to perform a a final post-processing pass on the System following parameter assignment, if needed. |
to_dict ([output_units, …]) |
Convert this ParameterHandler to an OrderedDict, compliant with the SMIRNOFF data spec. |
vdWType (**kwargs) |
A SMIRNOFF vdWForce type. |
create_force |
__init__
(**kwargs)[source]¶Initialize a ParameterHandler, optionally with a list of parameters and other kwargs.
Parameters: |
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Methods
__init__ (**kwargs) |
Initialize a ParameterHandler, optionally with a list of parameters and other kwargs. |
add_parameter (parameter_kwargs) |
Add a parameter to the forcefield, ensuring all parameters are valid. |
assign_parameters (topology, system) |
Assign parameters for the given Topology to the specified System object. |
check_handler_compatibility (handler_kwargs) |
Checks if a set of kwargs used to create a ParameterHandler are compatible with this ParameterHandler. |
check_parameter_compatibility (parameter_kwargs) |
Check to make sure that the fields requiring defined units are compatible with the required units for the Parameters handled by this ParameterHandler |
create_force (system, topology, **kwargs) |
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find_matches (entity) |
Find the elements of the topology/molecule matched by a parameter type. |
get_parameter (parameter_attrs) |
Return the parameters in this ParameterHandler that match the parameter_attrs argument |
postprocess_system (system, topology, **kwargs) |
Allow the force to perform a a final post-processing pass on the System following parameter assignment, if needed. |
to_dict ([output_units, …]) |
Convert this ParameterHandler to an OrderedDict, compliant with the SMIRNOFF data spec. |
Attributes
combining_rules |
The combining_rules used to model van der Waals interactions |
cutoff |
The cutoff used for long-range van der Waals interactions |
known_kwargs |
List of kwargs that can be parsed by the function. |
method |
The method used to handle long-range van der Waals interactions |
parameters |
The ParameterList that holds this ParameterHandler’s parameter objects |
potential |
The potential used to model van der Waals interactions |
switch_width |
The switching width used for long-range van der Waals interactions |
vdWType
(**kwargs)[source]¶A SMIRNOFF vdWForce type.
Warning
This API is experimental and subject to change.
Attributes: |
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Methods
to_dict ([return_cosmetic_attributes]) |
Convert this ParameterType-derived object to dict. |
to_dict
(return_cosmetic_attributes=False)¶Convert this ParameterType-derived object to dict. A unit-bearing attribute (‘X’) will be converted to two dict entries, one ([‘X’] containing the unitless value, and another ([‘X_unit’]) containing a string representation of its unit.
Parameters: |
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Returns: |
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potential
¶The potential used to model van der Waals interactions
combining_rules
¶The combining_rules used to model van der Waals interactions
method
¶The method used to handle long-range van der Waals interactions
cutoff
¶The cutoff used for long-range van der Waals interactions
switch_width
¶The switching width used for long-range van der Waals interactions
check_handler_compatibility
(handler_kwargs, assume_missing_is_default=True)[source]¶Checks if a set of kwargs used to create a ParameterHandler are compatible with this ParameterHandler. This is called if a second handler is attempted to be initialized for the same tag. If no value is given for a field, it will be assumed to expect the ParameterHandler class default.
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Raises: |
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postprocess_system
(system, topology, **kwargs)[source]¶Allow the force to perform a a final post-processing pass on the System following parameter assignment, if needed.
Parameters: |
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add_parameter
(parameter_kwargs)¶Add a parameter to the forcefield, ensuring all parameters are valid.
Parameters: |
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assign_parameters
(topology, system)¶Assign parameters for the given Topology to the specified System object.
Parameters: |
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check_parameter_compatibility
(parameter_kwargs)¶Check to make sure that the fields requiring defined units are compatible with the required units for the Parameters handled by this ParameterHandler
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Raises: |
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find_matches
(entity)¶Find the elements of the topology/molecule matched by a parameter type.
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Returns: |
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get_parameter
(parameter_attrs)¶Return the parameters in this ParameterHandler that match the parameter_attrs argument
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Returns: |
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known_kwargs
¶List of kwargs that can be parsed by the function.
parameters
¶The ParameterList that holds this ParameterHandler’s parameter objects
to_dict
(output_units=None, return_cosmetic_attributes=False)¶Convert this ParameterHandler to an OrderedDict, compliant with the SMIRNOFF data spec.
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Returns: |
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