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nMOLDYN input files

The nMOLDYN input files (extension .nmi) are ASCII files that must be run through nMOLDYN. To run such a file, just type:

./nMOLDYNStart.py -i file.py on unix

or

nMOLDYNStart.py file.py on Windows

where file.py is the name of the nMOLDYN input file.

An nMOLDYN input file must have the following format:

1. analysis = analysis_name

2. version = "nmoldyn_version"
3. estimate = "no"

4. name1 = value1



5. nameN = valueN

some explanations are necessary about the structure of this file:

The figure 5.2 shows an example of a nMOLDYN input file for the MSD analysis. It was direclty generated from nMOLDYN GUI. Saving an input file from the GUI (see Section 4.2.3) is often the easiest way to get such file. This file providing then a convenient starting point for customization.
Figure 5.2: Example of a nMOLDYN input file derived for a MSD analysis.
\includegraphics[width=10cm]{Figures/msd_input_file.eps}

For those familiar with nMOLDYN 2, the nMOLDYN input files are the equivalent of the input file through pMOLDYN. They have been kept in nMOLDYN 3 for historical reasons even if the authors think that the nMOLDYN autostart are a little bit more convenient.


next up previous contents
Next: Bibliography Up: Using nMOLDYN from the Previous: nMOLDYN autostart files   Contents
pellegrini eric 2009-10-06