Input¶

This version of the GUI has unified the input modules for ADF, BAND, ReaxFF and other packages. The new input module, typically called ADFinput, can now prepare the input for all of the old methods, as well as for new methods like DFTB, Mopac, UFF and so on.

After starting ADFinput, you will notice a bright colored menu ‘ADF’ on the left of the panel bar. Depending on your license, it might read ADF, or BAND, or one of the other methods. If you click there, you will get a pull-down menu that allows you to switch the method. Thus effectively you can turn ADFinput into BANDinput, or ReaxFFinput, and so on.

In the SCM menu you will a New Input command. This command will start ADFinput. Next you can switch to BAND mode, etc, as just described.

In this release the list of available packages includes both ReaxAms and ReaxFF. ReaxFF is the original ReaxFF as in the previous release, with some new features. It will run the standalone reaxff executable. ReaxAms is the same ReaxFF code, but executed (and linked) via AMS. Thus you can use the AMS features (the AMS geometry optimization, MD, nD-PES scan etc) with the ReaxFF force field. Once the conversion of ReaxFF to AMS is complete this situation will change, only the AMS version of ReaxFF will remain.

The unified interface makes it possible to do things like reading a crystal structure file (which will cause ADFinput to switch one of the methods supporting periodicity automatically). Next you can build super cells, cut out clusters, and switch back to ADF without periodicity. No need for extra licenses, and no need to copy/paste between GUI modules.

The Main panel for some methods (like DFTB and UFF) contain a ‘Run’ button. If you press that, the current method will be started interactively, with the geometry of your system updating on the fly. The main use for this is as a pre-optimizer, no files will be saved and only the geometry will be updated.