SCM is proud to introduce the second major release this year, the Amsterdam Modeling Suite 2019.3.

Structure and Reactivity
  • Microkinetics calculations from the GUI using Filot’s MKMCXX program
  • Reaction path & TS search with CI-NEB with all engines
  • Apply non-isotropic external stress to periodic systems
  • Quick validation of transition states
  • Energy decomposition analysis and ETS-NOCV with real unrestricted fragments

Molecular Dynamics
  • Accelerate MD runs with Temperature Replica Exchange
  • Non-equilibrium molecular dynamics (NEMD) for thermal conductivity
  • New analysis tools: radial distribution functions, histograms, temperature profiles
  • Faster visualization of trajectories for large systems

Faster Simulations
  • Automatic double parallelization speeds up certain calculations by orders of magnitude
  • Much faster periodic DFTB (including GFN1-xTB), analytic stress tensors
  • Run calculations in the Amazon Web Services (AWS) cloud directly from ADFJobs
  • Fast vibrationally resolved electronic spectra and resonance Raman

New Accurate Methods
  • Double hybrid and MP2 energy calculations for molecules with hundreds of atoms
  • Latest Grimme D4 dispersion corrections
  • Implicit solvation model GBSA for molecular DFTB and GFN-xTB

New Interfaces
  • New graphical user interface to VASP
  • Python scripting with COSMO-RS
  • Efficient pipe interface for AMS with external codes


See full AMS2019.3 release notes.