Examples

Here you can find some examples of how to use ParaMol to derive force field parameters.

• Example 1: A simple, trivial example - Parametrization of the carbon monoxide bond
• Example 2: RESP charge fitting of aniline
  • Fitting of charges
  • Comparision of the ESP charges
• Example 3: Example of adaptive parametrization using caffeine
  • Adaptive parametrization
  • Quality of the parametrization
• Example 4: Example of atom-type symmetry-constrained parametrization using aspirin
  • Serial Version
  • Parallel version
• Example 5: Example of torsional scan using a norfloxacin analog
  • Torsional scan recipe
  • Alternative method (preferred)
• Example 6: Example of how to restart a calculation
• Example 7: Example of multiple system parametrization
  • Mapping of different topologies
  • Simultaneous parametrization of multiple systems