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Amsterdam Modeling Suite 2018 released (No replies)

Fedor
1 week ago
Fedor 1 week ago

Dear Psi-k community,

The SCM team is happy to announce our new major release, the Amsterdam Modeling Suite 2018: http://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

-       optimization under pressure, stress-strain, and elastic tensors

-       linear transits and PES scans along any number of coordinates, and for any periodicity (0D, 1D, 2D, 3D)

The AMS driver is currently coupled to our periodic DFT code BAND, our DFTB module, and MOPAC. All these electronic structure codes allow true 1D and 2D periodic boundary conditions (e.g. for nanotubes and slabs). It easy to extend it to external codes – let us know ([email protected]) if you are interested to work with us on an interface to your favorite code.

AMS can also drive our reactive MD module ReaxFF 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 CVHD to accelerate dynamics, and many new analysis tools.

In AMS2018 the Quantum ESPRESSO binaries (Windows, Mac, Linux) and graphical interface have been updated to version 6.3.

See the full release notes here: http://www.scm.com/AMS2018

If you want to try out AMS2018www.scm.com/free-trial

 

With kind regards,

On behalf of the SCM team,

Fedor Goumans

 




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Ab initio (from electronic structure) calculation of complex processes in materials