The SCM team is glad to announce the release of the Amsterdam Modeling Suite 2019
In AMS2019, we have further extended the powerful AMS driver, allowing for more advanced potential energy surface exploration and sampling.
Accelerated Molecular Dynamics, Grand Canonical Monte Carlo, and the Molecule Gun as well as other complex tasks can now be run with any engine, including the new fast MOPAC library and our novel GFN-xTB implementation.
In AMS2019 improvements include:
- Optimize with a polarizable force field (DRF)
- (Raman) polarizabilities with spin-orbit coupling
- Solvation energies with SM12
- DFT-1/2 for accurate band gap predictions
DFTB & MOPAC
- Grimme's GFN1-xTB for elements up to Rn
- MOPAC as fast AMS library
- Faster small jobs with OpenMP
- Parameterization tools: rxffutil, ADFtrain
- Prediction of thermodynamic properties for polymers
- Improved quick vapor pressure predictions
New GUI features
- Polymer builder
- Tools for building ReaxFF training sets
- Centroids for easier manipulation of rings
See full AMS2019 release notes.