ChargeCalculator:UserManual

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AtomicChargeCalculator, or ACC offers an efficient, user-friendly, interactive and platform independent environment for the calculation, visualization and analysis of conformationally dependent, quantum mechanics quality atomic charges in both biomacromolecules and drug-like molecules. ACC computes atomic charges using the Electronegativity Equalization Method, a powerful empirical approach which can provide conformationally dependent, quantum mechanics atomic charges with minimal computational resources.

Below you can find the ACC user manual, which contains all the information you need in order to make efficient use of ACC. Additional support is provided on the ACC web pages. When you first access the ACC page, you will find basic information in the Quick Help tab, and useful examples in the Samples tab. Follow the green ? buttons to access the embedded interactive guides that assist you in setting up your calculations and interpreting the results. Many tool tips are available when hovering over various elements of the interface.

We hope you make good use of AtomicChargeCalculator.

What can I do with atomic charges?


Frequently Asked Questions


Introduction


Terminology

  1. Structural elements
    1. Molecule
    2. Atom
    3. Residue
  2. Charges
    1. Atomic charge
    2. Residue charge
    3. Molecular charge
  3. Work flow
    1. Atom type
    2. Atom type scheme
    3. EEM parameters
    4. EEM parameter sets
    5. Computation method
    6. Job
    7. Charge set

Job submission

  1. Upload molecules
  2. Setup computation
    1. Set total charge
    2. Pick EEM parameters
    3. Pick computation method
  3. Start computation

Interpretation of results

  1. Synopsis page
  2. Specifics page
    1. Summary
    2. Raw Data
    3. Analyze
    4. Compare
    5. 3D Model

Case studies

  1. Paracetamol
  2. Apoptosis
  3. Proteasome

Technical details

  1. Requirements
  2. Limitations and troubleshooting

Theoretical background

  1. EEM
  2. EEM Cutoff
  3. EEM Cutoff Cover

Index