ChargeCalculator:Index

This index contains a list of keywords involved in setting up calculations in ACC, and interpreting the results of these calculations. A brief explanation is provided for each keyword.

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Setup keywords

EEM parameter set Author Publication Journal Year Target Approach QM Method Basis Set Population Analysis Training Set Size Data Source Priority

Computation Method Ignore Waters Precision Double, Single Cutoff Radius

Results keywords

Raw Data tab

Atom Grouping Possible values: Atoms (), Residues ()

Analyze tab

• Atom Grouping

Description: Possible values: Atoms (), Residues ()

• Group Property

Description: - Depends on Atom Grouping Possible values: (ResidueName, ChemicalElement, ResidueChargeType), (ResidueName, AtomicComposition, ResidueChargeType) - in tab Analyze

• Plot Value

Description: Possible values: MinimumCharge = Min, MaximumCharge = Max, Average Charge = Avg, Average Absolute Charge = |Avg|, Median Charge, Median Absolute Charge, Standard Charge Deviation = σ, Standard Abs. Charge Deviation = |σ|

• Property Value

Description: same as Plot Value Possible values: same as Plot Value

Compare tab

R² = Pearson, ρ = Spearman, δ² = RMSD, Diff. = sum of absolute differences?

3D Model tab

Display Charges Show Differences Display Mode - Depends on Atom Grouping: Atoms (Balls and Sticks, Surface, Cartoons, C-α trace, VDW spheres), Residues (Balls and Sticks, Surface) Charge Scaling - Depends on Display Mode