Skip to content

Commit

Permalink
Update README.md
Browse files Browse the repository at this point in the history
  • Loading branch information
JayTheDog authored Jun 4, 2021
1 parent 7c8a3b8 commit 67176f3
Showing 1 changed file with 1 addition and 1 deletion.
2 changes: 1 addition & 1 deletion README.md
Original file line number Diff line number Diff line change
Expand Up @@ -11,7 +11,7 @@ Untar the zipped archive:
tar -xvzf QCxMS.vX.X.tar.xz
```

The following files are being extracted: `qceims` `pqceims` `q-batch` `getres` `.mass_raw.agr` `.XTBPARAM` `EXAMPLE`
The following files are being extracted: `qcxms` `pqcxms` `q-batch` `getres` `.mass_raw.agr` `.XTBPARAM` `EXAMPLE`

Place the executables into your ``$HOME/bin/`` directory or path. Place the `.XTBPARAM` folder and `.mass_raw.arg` file into your `$HOME` directory (these files can appear to be hidden).
To evaluate the results and create a spectrum, download and use the [PlotMS](https://github.com/qcxms/PlotMS) program. For visualization of the calculated spectra, we recommend the useage of the **xmgrace** program. Examples for an input file and coordinate file can found in the `EXAMPLES` file.
Expand Down

0 comments on commit 67176f3

Please sign in to comment.