Run Molecular Dynamics Simulations
- Run NVE, NVT, and NPT simulations with thermostats and barostats
- Accelerate rare events with CVHD, replica exchange, bond boost, reaction boost, PLUMED, and nanoreactor MD
- Calculate thermal transport, viscosity, friction, and driven processes with NEMD
- Add molecules during a simulation with the molecule gun
- Remove molecules with the molecule sink
- Study fuel pyrolysis and rare reactions with CVHD
- Simulate polymer stress-strain response and mechanical properties
- Calculate thermal conductivity with nonequilibrium MD
- Extract reactions and rates from reactive MD trajectories with ChemTraYzer2
- Analyze trajectories: RDFs, diffusion, viscosity, MSD, ionic conductivity, and histograms
How AMS molecular dynamics works
- Build the system: create molecules, polymers, liquids, crystals, slabs, interfaces, or solvated structures in the AMS GUI.
- Choose the engine: select ReaxFF, DFTB, MOPAC, force fields, ML potentials, ADF, BAND, Quantum ESPRESSO, or an ASE calculator.
- Set the ensemble: choose temperature, pressure, thermostat, barostat, timestep, constraints, regions, and trajectory output.
- Run the dynamics: simulate equilibrium MD, accelerated MD, reactive MD, deposition, deformation, NEMD, or custom scripted workflows.
- Analyze the trajectory: inspect structures, properties, reaction events, transport coefficients, and time-dependent behavior.
Recent MD improvements
AMS2026 brings MOPAC into the AMS Driver setup, including support for molecular dynamics simulations. Current AMS MD workflows also connect to machine learning potentials, ASE calculators, ChemTraYzer2, and trajectory analysis.
