Whether you want to screen catalyst for activity or redox potentials for corrosion inhibitors with DFT, study complex combustion reactions and polymer properties with ReaxFF, or predict vapor-liquid equilibria with COSMO-RS, the Amsterdam Modeling Suite offers an easy solution with an integrated graphical interface for all computational chemistry tools.

Using the new acceleration technique, collective variable-driven hyperdynamics,  it is now possible to simulate combustion and pyrolysis reactions at low, realistic temperatures. The acceleration is so powerful that reactive events happening on ms to s timescales can be captured in MD trajectories.

Tutorial: CVHD simulation of Fuel Pyrolysis

With the AMS driver it is easy to set up MD calculations using different engines. An AMS tutorial demonstrates how to employ quantum tight-binding calculations to study isooctane combustion with high accuracy.

Tutorial: DFTB combustion

• Ease of use: same binary and GUI for all codes, scripting tools
• Modern density functionals, including dispersion
• Study surfaces reactions with true 2D periodicity, including solvent effects
• Insights from bonding analysis, many spectroscopic properties
• Advanced methods for including environment effects
• Large complex molecular and periodic systems can be treated with DFTB
• Study combustion reactions, complex reaction networks and catalytic reactions with ReaxFF
• COSMO-RS: liquid extraction, vapor-liquid equilibria, partition coefficients

Try the Amsterdam Modeling Suite