GrandFEP API

Contents:

• sampler
  • BaseGrandCanonicalMonteCarloSampler
  • NoneqGrandCanonicalMonteCarloSampler
  • NoneqGrandCanonicalMonteCarloSamplerMPI
  • NPTSampler
  • NPTSamplerMPI
• utils
  • FreeEAnalysis
  • dcd_reporter
  • md_params_yml
  • rst7_reporter
  • find_mapping()
  • find_reference_atom_indices()
  • load_sys()
  • load_top()
  • prepare_atom_map()
  • prepare_restraints_force()
  • random_rotation_matrix()
  • random_rotation_matrix_protoms()
  • seconds_to_hms()