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Using nMOLDYNfrom the Graphical User Interface

Through the nMOLDYN graphical user interface, you will usually open a trajectory, then specify the parameters for the analysis you wish to perform and finally start the calculation itself. But you can also perform some other actions such as plotting the results of an analysis, performing some file conversions ...The graphical interface gives access to most of the functionalities of nMOLDYN. Moreover, from the graphical user interface it is possible to create an input file for the command-line interface or an autostart analysis python script. Both kind of files provide a convenient starting point to set up and run new analysis direclty from the command-line interface (see Section 5).
To run nMOLDYN from the GUI, type the following command line:

python-dir/bin/nMOLDYNStart.py on unix

or

python-dir\Scripts\nMOLDYNStart.py on Windows

python-dir being the prefix of your python distribution. The command line accepts some arguments that can change how nMOLDYN will start. The following arguments are currently supported by nMOLDYN:

When starting nMOLDYN from the GUI, the start-up window shown in figure 4.1 will pop up. This window contains four drop down menu buttons,

and a text window.
Figure 4.1: The nMOLDYN main window.
\includegraphics[width=10cm]{Figures/main_dialog.eps}

Everything concerning IO manipulations are done via the drop down menu button File. The drop down menu buttons Analysis allows to set up and start the analysis you are interested in. The View and Help buttons allow one to inspect input/output data and ask for help respectively. All of these menus will be described below.Finally, the text window will display all the information concerning the loaded file and the main actions performed on it.



Subsections
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Next: The File menu Up: nMOLDYN_for_HTML Previous: nMOLDYN input files   Contents
pellegrini eric 2009-10-06