Download COSMOconfX User Guide

2
1
Quickstart ........................................................................................................................... 3
1.1
2
3
4
Introduction ................................................................................................................. 3
Introduction to the COSMOconfX graphical user interface (GUI) ...................................... 6
2.1
General ........................................................................................................................ 6
2.2
Projects and jobs ......................................................................................................... 6
2.3
The Start Set and Results Set panel ............................................................................. 8
2.4
The JOB DEFINITION panel ............................................................................................... 9
2.5
Running jobs locally or remote .................................................................................. 11
2.6
Calculation time ......................................................................................................... 13
2.7
Extracting results ....................................................................................................... 13
2.8
The job status section ................................................................................................ 14
COSMOconf Linux command line version ........................................................................ 14
3.1
Installation (Linux): .................................................................................................... 14
3.2
How to use the command line version? .................................................................... 14
3.3
Directories and file names ......................................................................................... 15
3.4
Example ..................................................................................................................... 16
Making your own job definition ....................................................................................... 16
4.1
The COSMOconf workflow ........................................................................................ 17
4.2
Unit operations / steps .............................................................................................. 18