Macs in Chemistry

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Updated Amsterdam Modeling Suite 2019.3


An update to Amsterdam Modeling Suite (version 2019.3) has been released.

We thank all our external developers and collaborators across the globe for their ongoing support and efforts. Together we keep building on the user-friendly AMS platform, with the powerful compute engines tied together by the central AMS driver, the graphical interface, and a Python workflow environment. AMS2019.3 provides useful productivity enhancements for many applications and research projects.

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

The python scripting is pleasing to see, python is becoming the lingua franca and probably an essential component of any software package. There is more detail on the python support here.

The latest update works under Catalina. However there are still some minor issues (e.g. vtk bug on windows maximizing, these should be sorted soon).

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