Contents GUI Manual
Table of Contents
Introduction
Set up
.. Mouse
.. Running Remotely
.. ADFjobs Queues
.. MOPAC
SCM menu
Background processes (with no interface)
.. scmd: communication between GUI modules
.. scmjobd: monitor running jobs
Viewing your molecule
.. Molecule style: Balls and Sticks, Sticks, or Wireframe
.. Camera position: view direction
.. 3D
.. Fly to selection
.. Reset View
Mouse Interaction
.. Rotate, Translate and Zoom
.. Selecting
Input: ADFinput, BANDinput, ReaxFFinput, ...
.. ADF, BAND, DFTB, MM, Mopac, Open Babel, QMMM, QUILD, ReaxFF, UFF
.. Keyboard shortcuts
.. Searching
.. The "..." details buttons
.. Using the "i" info buttons
.. Crystals and Slabs
.. Builder (packmol)
.. Building molecules
.. Importing your molecule
.. Regions
.. Proteins (from PDB or mol2 files)
.. Presets and Defaults
.. Basis sets, model Hamiltonians, properties, analysis
ADFjobs
.. Job List
.. Job status (including WARNING and ERROR info)
.. Selecting Jobs
.. Running a job: .run and .job
.. Job files
.. Test Job
.. Queues
.. Tools: set up many jobs and collect data from many jobs
ADFview
.. Visualization methods
.. Fields
.. Properties
.. Comparing data from several molecules
.. Temporary Files
ADFcrs: COSMO-RS
.. Menu Commands
GUI Environment Variables
Importing your molecule
Importing from file: .adf, .t21, .xyz, .mol, .mol2, .pdb, .runkf, .band, .cif, .dmol, .rkf, .rxi, .rxkf ...
Copy/Paste between GUI modules, XYZ coordinates or SMILES
Copyright
Terms of Use
Privacy Policy
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