Editing ChargeCalculator:Index (section)

==EEM parameter set==
A '''set of EEM parameters''', or '''EEM parameter set''', represents a collection of EEM parameters that has been developed for a certain group of target molecules, using a certain kind of reference data and a certain kind of fitting procedure.

{| class="wikitable"
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 |'''Author, Publication, Journal, Year'''
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 |''Description:'' citation identification for that particular set of EEM parameters.
 |}

{| class="wikitable"
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 |'''Target'''
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 |''Description:'' type of molecules that are likely to be well described using a specific set of EEM parameters
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 |''Possible values:'' organic molecules, drug-like molecules, proteins, etc.
 |}

{| class="wikitable"
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 |'''Approach: QM Method, Basis Set, Population Analysis'''
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 |''Description:'' The nature of the reference data used during the development of the parameters. Reference data generally comes from high level Quantum Mechanical (QM) calculations. The applicability domain of an EEM parameter set is closely related to the applicability domain of the reference QM data used during the development. 
 |-
 |''Possible values:'' 
*''QM Method'' - level of theory used to solve Schr&ouml;dinger's equation - HF, B3LYP, etc.
*''Basis Set'' - set of basis functions used to solve Schr&ouml;dinger's equation - 6-31G*, STO-3G, etc.
*''Population Analysis'' defines how the reference data (most commonly atomic charges) were obtained after solving Schr&ouml;dinger's equation - MPA (Mulliken population analysis), NPA (Natural population analysis), MK (Merz-Kollman scheme for fitting to electrostatic potentials), etc.
 |}

{| class="wikitable"
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 |'''Training Set Size, Data Source'''
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 |''Description:'' Number and type of molecules used to produce reference data during the development of the EEM parameters.
 |}

{| class="wikitable"
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 |'''Id'''
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 |''Description:'' unique identifier of an EEM parameter set.
 |}

{| class="wikitable"
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 |'''Priority'''
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 |''Description:'' Very basic grading system. Serves mainly to identify a suitable default setup. Currently curated manually. 
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 |''Possible values:'' For EEM parameter sets focused on ''biomolecules'', priorities are assigned based on their performance in the external validation stage of their development. For sets focused on organic molecules, priorities are assigned based on year of publication, level of theory of the QM reference data, and the results of a small in-house QM benchmark on paracetamol. Lower values are preferred.
 |}

{| class="wikitable"
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 |'''Atoms'''
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 |''Description:'' List of atom types covered by the EEM parameter set. Depends on the type of molecules used to produce reference data during the development of the EEM parameters.
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 |''Possible values:'' H, C, N, O, Cl, etc.
 |}

{| class="wikitable"
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 |'''Missing Atoms'''
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 |''Description:'' List of atom types present in the input file and not covered by the EEM parameter set. These atoms will not be included in the atomic charge calculation using this EEM parameter set. To include all atoms, use an EEM parameter set with no ''Missing Atoms''. Alternatively, ''Add'' a new EEM parameter set where all necessary EEM parameters are provided.
 |}