peleffy.forcefield.selectors.ForceFieldSelector¶
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class
peleffy.forcefield.selectors.ForceFieldSelector[source]¶ It defines a force field selector.
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__init__()¶ Initialize self. See help(type(self)) for accurate signature.
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get_by_name(forcefield_name)[source]¶ Given a forcefield name, it returns the corresponding force field class.
- Parameters
forcefield_name (str) – The name of the requested forcefield
- Returns
forcefield – The force field that corresponds to the supplied name
- Return type
a peleffy.forcefield.forcefield.ForceField
- Raises
ValueError – If the supplied forcefield_name is unknown
Examples
Use the force field selector to select a force field by name
>>> from peleffy.forcefield import ForceFieldSelector
>>> selector = ForceFieldSelector() >>> openff = selector.get_by_name('openff_unconstrained-1.2.1.offxml')
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