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JayTheDog authored Jun 4, 2021
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# QCxMS
[![DOI](https://img.shields.io/badge/DOI-10.1002%2Fanie.201300158%20-blue)](https://doi.org/10.1002/anie.201300158) [![DOI](https://img.shields.io/badge/DOI-10.1021%2Facsomega.9b02011%20-blue)](https://doi.org/10.1021/acsomega.9b02011)

This is the download repository for the QCxMS program. Currently, only the executeable is provided on the [latest release page](https://github.com/qcxms/QCxMS/releases/tag/latest).
This is the download repository for the QCxMS program. Currently, only the executeable is provided on the [latest release page](https://github.com/qcxms/QCxMS/releases/tag/latest). The source code will be uploaded soon as well.

**Installation**

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The following files are being extracted: `qceims` `pqceims` `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. The of the calculated spectra we recommend the useage of ``xmgrace``. Examples for an input file and coordinate file are to be found in the `EXAMPLES` file.
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.


**Documentation**

For a full documentation on installation and input settings can be fond at [read-the-docs](https://xtb-docs.readthedocs.io/en/latest/qcxms_doc/qcxms.html).
A more detailed documentation on topics like installation and input settings can be fond at [read-the-docs](https://xtb-docs.readthedocs.io/en/latest/qcxms_doc/qcxms.html).



**From QCEIMS to QCxMS:**
- All names have been changed from `qceims.xxx` to `qcxms.xxx`.
- The `q-batch`, `pqcxms` and `plotms` script have been updated.
- Collision induced dissociation (CID) calculations are now available. Set *cid* in the `qcxms.in` file.
- GFN1- and GFN2-xTB calculations can be used for CID calculations. DFT methods are not yet tested.
- GFN1- and GFN2-xTB calculations can be used for CID calculations. DFT methods are not yet tested. OM and PM methods do currently not work.

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