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
