Amsterdam Modeling Suite¶
PLAMS offers interfaces to the main programs of the Amsterdam Modelling Suite.
All possible input keywords and options are covered, as well as extraction of arbitrary data from binary files (called KF files) produced by these programs.
Note
How do I run X using PLAMS?
- AMS driver and engines
- Preparing input
- Preparing runscript
- Molecule handling
- AMSJob API
- AMSResults API
AMSResultsAMSResults.collect()AMSResults.refresh()AMSResults.engine_names()AMSResults.read_hybrid_term_rkf()AMSResults.rkfpath()AMSResults.readrkf()AMSResults.read_rkf_section()AMSResults.get_rkf_skeleton()AMSResults.get_molecule()AMSResults.get_system()AMSResults.get_input_molecule()AMSResults.get_input_system()AMSResults.get_input_molecules()AMSResults.get_main_molecule()AMSResults.get_main_system()AMSResults.get_main_ase_atoms()AMSResults.get_history_molecule()AMSResults.is_valid_stepnumber()AMSResults.get_system_version()AMSResults.get_history_variables()AMSResults.get_history_length()AMSResults.get_history_property()AMSResults.get_property_at_step()AMSResults.get_atomic_temperatures_at_step()AMSResults.get_band_structure()AMSResults.get_engine_results()AMSResults.get_engine_properties()AMSResults.get_energy()AMSResults.get_energy_uncertainty()AMSResults.get_gradients()AMSResults.get_gradients_uncertainty()AMSResults.get_gradients_magnitude_uncertainty()AMSResults.get_stresstensor()AMSResults.get_hessian()AMSResults.get_elastictensor()AMSResults.get_frequencies()AMSResults.get_frequency_spectrum()AMSResults.get_force_constants()AMSResults.get_normal_modes()AMSResults.get_charges()AMSResults.get_atom_types()AMSResults.get_dipolemoment()AMSResults.get_dipolegradients()AMSResults.get_polarizability()AMSResults.get_zero_point_energy()AMSResults.get_ir_intensities()AMSResults.get_ir_spectrum()AMSResults.get_n_spin()AMSResults.get_orbital_energies()AMSResults.get_orbital_occupations()AMSResults.get_homo_energies()AMSResults.get_lumo_energies()AMSResults.get_smallest_homo_lumo_gap()AMSResults.are_orbitals_fractionally_occupied()AMSResults.get_timings()AMSResults.get_forcefield_params()AMSResults.get_exit_condition_message()AMSResults.get_pesscan_results()AMSResults.get_neb_results()AMSResults.get_irc_results()AMSResults.get_time_step()AMSResults.get_velocity_acf()AMSResults.get_dipole_derivatives_acf()AMSResults.get_diffusion_coefficient_from_velocity_acf()AMSResults.get_power_spectrum()AMSResults.get_ir_spectrum_md()AMSResults.get_green_kubo_viscosity()AMSResults.get_density_along_axis()AMSResults.get_work_function_results()AMSResults.recreate_molecule()AMSResults.recreate_settings()AMSResults.ok()AMSResults.get_errormsg()AMSResults.nameAMSResults.get_energy_landscape()
- Other functions
- AMS worker
- AMSWorker API
- AMSWorkerResults API
AMSWorkerResultsAMSWorkerResults.nameAMSWorkerResults.ok()AMSWorkerResults.get_errormsg()AMSWorkerResults.get_energy()AMSWorkerResults.get_gradients()AMSWorkerResults.get_stresstensor()AMSWorkerResults.get_hessian()AMSWorkerResults.get_elastictensor()AMSWorkerResults.get_charges()AMSWorkerResults.get_dipolemoment()AMSWorkerResults.get_dipolegradients()AMSWorkerResults.get_input_molecule()AMSWorkerResults.get_main_molecule()AMSWorkerResults.get_main_ase_atoms()
- AMSWorkerPool API
- ASE Calculator for AMS
- Quick jobs
- Analysis tools: Densf, FCF, analysis
- KF files
- COSMO-RS
- Settings
- Settings with multiple compound
- ADF and CRSJob
- COSMO-RS Parameters
- Data analyses and plotting
- API
CRSJobCRSResultsCRSResults.get_energy()CRSResults.get_activity_coefficient()CRSResults.get_sigma_profile()CRSResults.get_sigma_potential()CRSResults.get_prop_names()CRSResults.get_results()CRSResults.get_multispecies_dist()CRSResults.get_structure_energy()CRSResults.plot()CRSResults._get_array_dict()CRSResults._construct_array_dict()CRSResults._dict_to_df()
- ParAMS, Simple Active Learning
- Conformers
- ConformersJob
ConformersJobConformersResultsConformersResults.__init__()ConformersResults.rkfpath()ConformersResults.get_lowest_conformer()ConformersResults.get_conformers()ConformersResults.get_relative_energies()ConformersResults.get_energies()ConformersResults.get_lowest_energy()ConformersResults.get_boltzmann_distribution()ConformersResults.__str__()ConformersResults.collect()
plot_conformers()
- ConformersJob
- Reactions Discovery
- Zacros