Dear Molecular Dynamics community,
The SCM team is happy to announce our new major release, the Amsterdam Modeling Suite 2018: www.scm.com/AMS2018
With AMS2018 we introduce a powerful driver AMS for complex potential energy surface tasks:
- (ab initio) Molecular Dynamics with advanced barostats and thermostats (Berendsen, NHC, MTK; different regimes)
- optimization under pressure, stress-strain, and elastic tensors
- linear transits and PES scans along any number of coordinates, which can be applied to any periodicity (0D, 1D, 2D, 3D) with our electronic structure codes
AMS can also drive UFF and our reactive MD module ReaxFF as an engine for these PES tasks. The ReaxFF module itself has been extended to include: a new parameterization tool (CMA-ES), T-NEMD for thermal conductivity, bond boost and collective-variable driven hyperdynamics to accelerate dynamics, and many new analysis tools.
It easy to have the AMS driver work with external codes as engines – let us know ([log in to unmask]) if you are interested to work with us on an interface to your favorite program.
The AMS2018 release also includes an update to Quantum ESPRESSO 6.3, with GUI support for setting up and visualizing CPMD jobs. It runs on Windows, Mac & Linux.
See the full release notes here: www.scm.com/AMS2018
If you want to try out AMS2018: www.scm.com/free-trial
With kind regards,
On behalf of the SCM team,
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