.. _single_molecule_parameter_page:

==========================
Single Molecule Parameter
==========================


This object is fully defined in the molecular library file attached to the  MT. More informations about how to construct these quantity using the molecular library file are provided HERE. 

It is important to be coherent between the topology of the MD and the single molecule parameter: since |frog| does not read the atom type name from the topology, you may have a case where there is no error due to geometrical mismatch, but the atomic assignation are wrong. Therefore, take some time to open your MD and to check that the 2 description matches. 

If there is a difference of description, you can either redo your MD with the same description, or modify the molecular library file. 

The single molecule parameter object contains:



.. _autodoc_smparameter_name_mt:
.. autoattribute:: Frog.class_modules.SingleMoleculeParameter.name_mt
    :noindex:
     
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.. _autodoc_smparameter_nbr_atom:
.. autoattribute:: Frog.class_modules.SingleMoleculeParameter.nbr_atom
    :noindex:
       
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.. _autodoc_smparameter_L_type_atom:
.. autoattribute:: Frog.class_modules.SingleMoleculeParameter.L_type_atom
    :noindex:
       
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.. _autodoc_smparameter_size_typical_molecule:
.. autoattribute:: Frog.class_modules.SingleMoleculeParameter.size_typical_molecule
    :noindex:
       
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.. _autodoc_smparameter_max_distance_atom:
.. autoattribute:: Frog.class_modules.SingleMoleculeParameter.max_distance_atom
    :noindex:
       
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.. _autodoc_smparameter_d_molecular_orientation:
.. autoattribute:: Frog.class_modules.SingleMoleculeParameter.d_molecular_orientation
    :noindex:
       
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