Pair-potential models

The Quick Start guide should have already given you an idea of what a potable potential definition looks like. We will now delve a little deeper and describe this input in more detail.

• File Structure
  • [Tabulation] section
    • Defining table cut-off
  • [Pair] section
    • Pre-defined potential-forms
    • Potential modifiers
    • Multi-range potentials
  • [Potential-Form] section
    • Formula syntax
      • pymath formula example
    • Example: using custom-potential forms to define Basak potential
    • Alternative descriptions
  • [Table-Form] section
    • Defining a Table Form
      • Example: [Table-Form] pair-potential
• Combining potentials
  • Multi-range potential examples
    • Example: truncating a potential
    • Example: truncating using if() statement
    • Example: parametrising a model using published spline coefficients
  • Splining
    • Exponential Spline exp_spline
      • Example: splining to the zbl potential form using exp_spline
    • Buckingham-4 Spline buck4_spline
      • Relationship to as.buck4 potential-form
      • Example: redefining the Morelon model using buck4_spline