GUI modules
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AMSinput AMSoutput AMSview AMSmovie AMSlevels AMSlogfile AMSspectra
AMSdos KFbrowser AMSjobs

The AMS-GUI is the Graphical User Interface for the Amsterdam Modeling
Suite. It consists of several modules for specific tasks. Those
modules work together and exchange information.

All the AMS-GUI modules have one common SCM menu on the top left of
the window. You can use the commands inside the SCM menu to start
other GUI modules (or switch to them).

When selecting a GUI module from the SCM menu it will start and open
the current job. If that module is already open with the current job,
it will be activated (brought to the foreground). The current job is
the selected job in AMSjobs, or the job open in some other GUI module
if you use the SCM menu in that module.

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**SCM → Preferences**

AMSpreferences ("$AMSBIN/amsprefs") allows you to adjust and save
numerous GUI preferences, such as color schemes, environment
variables, etc. The preferences will be used by all AMS-GUI modules.

Mac users will find preferences under the application name menu (e.g.
AMSinput) → Settings...

[image]

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**SCM → New Input**

AMSinput ("$AMSBIN/amsinput") helps users to easily create AMS jobs.
You can use AMSinput to define your molecule (geometry), pre-optimize
it, and to set details of your AMS job using an easy-to-use graphical
user interface.

[image]

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**SCM → Input**

As New Input, but load the selected / current job.

[image]

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**SCM → View**

AMSview ("$AMSBIN/amsview") displays volume data, such as electron
densities, orbitals, electrostatic potentials and more. You can also
use it to visualize scalar atomic data like charges, some tensor data,
and AIM (Bader) results.

[image]

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**SCM → Movie**

AMSmovie ("$AMSBIN/amsmovie") follows geometry steps as performed by
AMS during geometry optimizations, molecular dynamics, IRC
calculations, etc. It can be used during the calculation to monitor
the progress (based on information from the logfile), or it can be
used to analyze the geometry changes after a calculation. It is also
used to display normal modes calculated with a frequency calculation.

[image]

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**SCM → Levels**

AMSlevels ("$AMSBIN/amslevels") generates a diagram showing the energy
levels of a finished calculation. You can interact with it: show an
interaction diagram (how the molecular orbitals are constructed from
fragment orbitals), show labels, occupations, orbitals, etc.

[image]

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**SCM → Logfile**

AMStail ("$AMSBIN/amstail") shows the contents of a text file,
updating when the text file grows (like the UNIX "tail -f" command).
It is typically used to monitor the 'logfile'. The progress of an AMS
calculation is always written to this file.

[image]

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**SCM → Output**

AMSoutput ("$AMSBIN/amsoutput") shows the output of AMS (or any other
text file). It will analyze the output and provide quick links to
sections of interest.

[image]

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**SCM → Spectra**

AMSspectra ("$AMSBIN/amsspectra") shows spectra calculated by AMS. It
can show IR, Raman, NMR, excitation and circular dichroism spectra.
For some spectra it can also perform additional tasks (using other
AMS-GUI modules), like displaying normal modes or orbitals.

[image]

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**SCM → Band Structure**

AMSbandstructure ("$AMSBIN/amsbands") shows dispersion spectra like
the band structure of solids, or phonon spectra, as calculated by for
example Band or DFTB.

[image]

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**SCM → Dos**

AMSdos ("$AMSBIN/amsdos") shows DOS-like results. You can easily
select which partial DOS to show by selecting atoms, and you can even
select to show the GPDOS for select atoms and L-shells.

[image]

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**SCM → KFBrowser**

KFBrowser ("$AMSBIN/kfbrowser") is a graphical interface to examine
data from the binary KF files produced by most of the computational
engines in the Amsterdam Modeling Suite. You can use it to see
details, graphs, copy data in table format, or get to the low-level
contents of the result files.

[image]

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**SCM → COSMO-RS**

AMScrs ("$AMSBIN/amscrs") enables ADF users to easily select
compounds, create COSMO-RS jobs, run the jobs, and visualize the
results.

[image]

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**SCM → Kinetics**

AMSkinetics ("$AMSBIN/amskinetics") allows you to perform
microkinetics calculations using the MKMCXX program, as well as
Kinetic Monte Carlo simulations with the Zacros code.

[image]

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**SCM → ParAMS**

ParAMS ("$AMSBIN/params gui") lets you set up training and validation
sets, run ReaxFF and DFTB parametrizations, and view the results.

[image]

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**SCM → BBinput**

Bumblebee ("$AMSBIN/bbinput") lets you set up Bumblebee OLED device
simulations. See the Bumblebee tutorials.

[image]

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**SCM → BBresults**

View results from Bumblebee ("$AMSBIN/bbinput") simulations. See the
Bumblebee tutorials.

[image]

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**SCM → JupyterLab**

JupyterLab lets you interactively run and analyze jobs with Python.

[image]

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**SCM → Packages**

AMSpackages ("$AMSBIN/amspackages gui") allows you to install optional
components of the Amsterdam Modeling Suite, which are not included in
the base AMS distribution package.

[image]

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**SCM → Jobs**

AMSjobs ("$AMSBIN/amsjobs") manages your jobs: run a job on your local
machine or on remote machines. It also serves as a interface to all
files belonging to your job, and it serves as a convenient launcher of
the other AMS-GUI modules.

[image]

Tip:

  In AMSjobs:Right click on the left side of a job (like the icon or
  name) to get a pop-up version of the SCM menu with that job
  selected.Right click on the right side of a job (like the queue or
  options field) for more pop-up commands (Run, Kill, ...).

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SCM → Windows
   List of all open AMSGUI windows

SCM → Quit
   Close current AMSGUI windows

SCM → Quit All
   Close all AMSGUI windows
