Library Documentation

ParaMol - a package for automatic parametrization of molecular mechanics force-fields.

Code by João Morado.

Contents:

• ParaMol.System subpackage
  • ParaMol.System.system module
• ParaMol.Force_field subpackage
  • Force_field.force_field module
  • Force_field.force_field_term module
  • Force_field.force_field_term_parameter module
• ParaMol.Tasks subpackage
  • Tasks.task module
  • Tasks.parametrization module
  • Tasks.adaptive_parametrization module
  • Tasks.torsions_scan module
  • Tasks.torsions_parametrization module
  • Tasks.resp_fitting module
  • Tasks.ab_initio_properties module
  • Tasks.objective_function_plot module
• ParaMol.Objective_function subpackage
  • Objective_function.objective_function module
  • Objective_function.cpu_objective_function module
  • Objective_function.gpu_objective_function module
  • Objective_function.Properties subsubpackage
• ParaMol.Parameter_space subpackage
  • Parameter_space.parameter_space module
• ParaMol.Optimizers subpackage
  • Optimizers.optimizer module
  • Optimizers.scipy_optimizers module
  • Optimizers.monte_carlo module
  • Optimizers.simulated_annealing module
  • Optimizers.gradient_descent module
• ParaMol.QM_engines subpackage
  • QM_engines.qm_engine module
  • QM_engines.amber_wrapper module
  • QM_engines.dftb_wrapper module
  • QM_engines.ase_wrapper module
• ParaMol.MM_engines subpackage
  • MM_engines.openmm module
  • MM_engines.resp module
• ParaMol.Utils subpackage
  • Utils.settings module
  • Utils.interface module
  • Utils.gaussian_esp module
  • Utils.conformational_sampling module
  • Utils.Symmetrizers subsubpackage