Set Up, Run, and Analyze AMS Calculations
- Set up calculations with AMSinput for molecular, periodic, reactive, and force-field simulations
- Run, monitor, restart, and organize jobs with AMSjobs
- Visualize orbitals, densities, potentials, cut planes, and scalar fields with AMSview
- Inspect trajectories, normal modes, PES scans, and reaction paths with AMSmovie
- Build crystals, slabs, supercells, clusters, and surface models
- Build liquids, mixtures, and packed molecular systems with Packmol
- Create nanoparticles, nanotubes, polymers, and biomolecular structures
- Generate and filter conformers for spectra, solvation, and property workflows
- Set up ParAMS parameterization and ML potential training workflows
- Run COSMO-RS calculations with AMScrs
- Build microkinetic and Zacros kinetic Monte Carlo models with AMSkinetics
How the AMS GUI works
- Build the system: create molecules, crystals, slabs, polymers, liquids, nanoparticles, nanotubes, or imported structures.
- Choose the method: switch between AMS engines and tools from the same AMSinput interface.
- Run the job: submit calculations locally or on remote machines, then monitor progress in AMSjobs.
- Analyze results: inspect structures, spectra, orbitals, densities, trajectories, movies, band structures, DOS, and fitted-model performance.
- Move to automation: export inputs or use PLAMS when a GUI workflow needs to become a Python workflow.
Related AMS tools
Use PLAMS for Python automation, ParAMS for parameter fitting and ML model training, Conformers for conformer generation, and the GUI manual for detailed reference information.
