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Using nMOLDYN from the command-line interface

In some situations a graphical interface cannot be used for technical reasons (e.g., text-mode connection to remote machines or Tk not available) or it is not the most convenient solution. This occurs typically when one needs to perform a large number of similar calculations or when the subset, deuteration or group selections that are to be used for a given analysis requires more flexibility than the nMOLDYN GUI selection dialogs can offer. For these situations, nMOLDYN provides a command-line interface that reads all input information from a single input file. There is two formats for nMOLDYN input files: nMOLDYN autostart files and nMOLDYN input files.

Subsections

- nMOLDYN autostart files
- nMOLDYN input files